ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

65491315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-2-[(1S)-isochroman-1-yl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-2-[(1S)-isochroman-1-yl]-7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	5.52	-16.82	2	5	0	67	311.385	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	5.3	-28.89	3	5	1	68	312.393	1	↓ MOL2 SDF SMILES Flexibase

65491318

Analogs

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Popular Name: (3aS)-2-[(1R)-isochroman-1-yl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-2-[(1R)-isochroman-1-yl]-7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	4.62	-20.76	2	5	0	67	311.385	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	5.32	-32.85	3	5	1	68	312.393	1	↓ MOL2 SDF SMILES Flexibase

65491939

Analogs

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Popular Name: (3aS)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5- (3aS)-2-[[4-(2-methoxyethyl)-1,2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.48	4.64	-22.64	2	8	0	98	318.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	5.06	-39.37	3	8	1	99	319.389	5	↓ MOL2 SDF SMILES Flexibase

65492474

Analogs

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Popular Name: (3aS)-7,7-dimethyl-2-(3-pyrrolidin-1-ylpropyl)-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-7,7-dimethyl-2-(3-pyrrolid…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.78	5.91	-45.96	3	5	1	62	291.419	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.3	-94.64	4	5	2	63	292.427	4	↓ MOL2 SDF SMILES Flexibase

65492831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,7R)-2-(ethoxymethyl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR,7R)-2-(ethoxymethyl)-7-(3-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	3.97	-16.46	2	6	0	76	315.373	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	4.42	-36.98	3	6	1	77	316.381	5	↓ MOL2 SDF SMILES Flexibase

65492833

Analogs

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Popular Name: (3aR,7S)-2-(ethoxymethyl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR,7S)-2-(ethoxymethyl)-7-(3-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	3.96	-16.49	2	6	0	76	315.373	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	4.42	-36.97	3	6	1	77	316.381	5	↓ MOL2 SDF SMILES Flexibase

65492857

Analogs

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Popular Name: (3aR,7R)-7-(4-chlorophenyl)-2-(1-methoxy-1-methyl-ethyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin (3aR,7R)-7-(4-chlorophenyl)-2-(1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	5.08	-16.91	2	5	0	67	333.819	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	5.47	-33.48	3	5	1	68	334.827	3	↓ MOL2 SDF SMILES Flexibase

65492859

Analogs

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Popular Name: (3aR,7S)-7-(4-chlorophenyl)-2-(1-methoxy-1-methyl-ethyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin (3aR,7S)-7-(4-chlorophenyl)-2-(1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	5.08	-17.08	2	5	0	67	333.819	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	5.47	-33.61	3	5	1	68	334.827	3	↓ MOL2 SDF SMILES Flexibase

65493728

Analogs

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Popular Name: (3aR)-2-(2-cyclopentylethyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR)-2-(2-cyclopentylethyl)-5,6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	5.14	-18.15	2	4	0	58	247.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	5.55	-34.32	3	4	1	59	248.35	3	↓ MOL2 SDF SMILES Flexibase

65494038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-(1-isopropylimidazol-2-yl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-imidazo[4,5-c]azepin-4-o (7R)-2-(1-isopropylimidazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	7.15	-17.34	2	7	0	85	365.437	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	7.59	-35.16	3	7	1	86	366.445	4	↓ MOL2 SDF SMILES Flexibase

65494042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-(1-isopropylimidazol-2-yl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-imidazo[4,5-c]azepin-4-o (7S)-2-(1-isopropylimidazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	7.15	-17.35	2	7	0	85	365.437	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	7.59	-35.19	3	7	1	86	366.445	4	↓ MOL2 SDF SMILES Flexibase

65494705

Analogs

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Popular Name: (3aS,7S)-7-(4-chlorophenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]a (3aS,7S)-7-(4-chlorophenyl)-2-[2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	6.81	-20.7	2	6	0	78	372.856	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	7.2	-41.63	3	6	1	79	373.864	4	↓ MOL2 SDF SMILES Flexibase

65494708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7R)-7-(4-chlorophenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]a (3aS,7R)-7-(4-chlorophenyl)-2-[2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	6.81	-20.5	2	6	0	78	372.856	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	7.2	-41.61	3	6	1	79	373.864	4	↓ MOL2 SDF SMILES Flexibase

65494812

Analogs

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Popular Name: 2-(1,3-dimethylpyrazol-4-yl)-7,7-dimethyl-3,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one 2-(1,3-dimethylpyrazol-4-yl)-7,7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	3.67	-22.34	2	6	0	76	273.34	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	3.84	-34.9	3	6	1	77	274.348	1	↓ MOL2 SDF SMILES Flexibase

65495182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[3-(2-methoxyethyl)imidazol-4-yl]-7,7-dimethyl-2,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (2S)-2-[3-(2-methoxyethyl)imidaz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.83	4.3	-20.55	2	7	0	85	303.366	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.83	4.82	-43.19	3	7	1	86	304.374	4	↓ MOL2 SDF SMILES Flexibase

65496317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-2-[2-(2-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR)-2-[2-(2-methylimidazol-1-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.61	6.65	-24.95	2	6	0	76	307.357	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	7.12	-33.16	3	6	1	77	308.365	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	7.32	-80.39	4	6	2	78	309.373	2	↓ MOL2 SDF SMILES Flexibase

65498903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-2-(methoxymethyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR)-2-(methoxymethyl)-5,6,7,8-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.03	0.28	-16.65	2	5	0	67	195.222	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.03	0.74	-33.83	3	5	1	68	196.23	2	↓ MOL2 SDF SMILES Flexibase

65498992

Analogs

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Popular Name: (3aR)-2-chroman-6-yl-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR)-2-chroman-6-yl-5,6,7,8-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	4.79	-20	2	5	0	67	283.331	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	5.22	-32.98	3	5	1	68	284.339	1	↓ MOL2 SDF SMILES Flexibase

65501717

Analogs

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Popular Name: (3aS)-2-[(R)-(2-chlorophenyl)-hydroxy-methyl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4 (3aS)-2-[(R)-(2-chlorophenyl)-hy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	2.87	-15.74	3	5	0	78	319.792	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	3.56	-29.99	4	5	1	79	320.8	2	↓ MOL2 SDF SMILES Flexibase

65501722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-2-[(S)-(2-chlorophenyl)-hydroxy-methyl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4 (3aS)-2-[(S)-(2-chlorophenyl)-hy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	3.15	-19.28	3	5	0	78	319.792	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	3.53	-34.36	4	5	1	79	320.8	2	↓ MOL2 SDF SMILES Flexibase

65502702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,7R)-7-(2-methoxyphenyl)-2-(3-methyl-4-pyridyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-on (3aR,7R)-7-(2-methoxyphenyl)-2-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	6.34	-18.2	2	6	0	80	348.406	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.81	-42.26	3	6	1	81	349.414	3	↓ MOL2 SDF SMILES Flexibase

65502706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,7S)-7-(2-methoxyphenyl)-2-(3-methyl-4-pyridyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-on (3aR,7S)-7-(2-methoxyphenyl)-2-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	6.34	-18.15	2	6	0	80	348.406	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.81	-42.27	3	6	1	81	349.414	3	↓ MOL2 SDF SMILES Flexibase

65503124

Analogs

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Popular Name: 5-[(3aR,7R)-7-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-2-yl]-N-methyl-fur 5-[(3aR,7R)-7-(2-methoxyphenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	3.33	-19.97	3	8	0	109	380.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	3.77	-38.67	4	8	1	110	381.412	4	↓ MOL2 SDF SMILES Flexibase

65503132

Analogs

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Popular Name: 5-[(3aR,7S)-7-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-2-yl]-N-methyl-fur 5-[(3aR,7S)-7-(2-methoxyphenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	3.33	-19.98	3	8	0	109	380.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	3.77	-38.71	4	8	1	110	381.412	4	↓ MOL2 SDF SMILES Flexibase

65503562

Analogs

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Popular Name: (3aR)-2-(2-isopropoxyethyl)-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aR)-2-(2-isopropoxyethyl)-7,7-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.80	3.84	-32.92	3	5	1	68	266.365	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	3.44	-16.98	2	5	0	67	265.357	4	↓ MOL2 SDF SMILES Flexibase

65503898

Analogs

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Popular Name: (3aR)-2-(4-pyridylmethyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR)-2-(4-pyridylmethyl)-5,6,7,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.69	3.01	-21.81	2	5	0	71	242.282	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.69	3.43	-40.96	3	5	1	72	243.29	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.69	3.47	-44.45	3	5	1	72	243.29	2	↓ MOL2 SDF SMILES Flexibase

65505523

Analogs

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Popular Name: (3aS)-7,7-dimethyl-2-[[2-(3-pyridyl)thiazol-4-yl]methyl]-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-o (3aS)-7,7-dimethyl-2-[[2-(3-pyri…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	4.73	-22.72	2	6	0	84	353.451	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	5.13	-35.58	3	6	1	85	354.459	3	↓ MOL2 SDF SMILES Flexibase

65505746

Analogs

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Popular Name: (3aS,7S)-7-(4-fluorophenyl)-2-thiazol-2-yl-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aS,7S)-7-(4-fluorophenyl)-2-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	4.86	-18.69	2	5	0	71	328.372	2	↓ MOL2 SDF SMILES Flexibase

65505748

Analogs

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Popular Name: (3aS,7R)-7-(4-fluorophenyl)-2-thiazol-2-yl-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aS,7R)-7-(4-fluorophenyl)-2-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	4.86	-18.69	2	5	0	71	328.372	2	↓ MOL2 SDF SMILES Flexibase

65505769

Analogs

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Popular Name: (3aS)-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepi (3aS)-2-[3-(methoxymethyl)-1,2,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.85	-0.63	-20.8	2	8	0	106	291.311	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	-0.2	-34.18	3	8	1	107	292.319	3	↓ MOL2 SDF SMILES Flexibase

65507238

Analogs

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Popular Name: (2R,7R)-2-(3-ethylimidazol-4-yl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[4,5-c]azepin-4-on (2R,7R)-2-(3-ethylimidazol-4-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	7.14	-23.42	2	7	0	85	351.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.64	-43.45	3	7	1	86	352.418	4	↓ MOL2 SDF SMILES Flexibase

65507240

Analogs

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Popular Name: (2R,7S)-2-(3-ethylimidazol-4-yl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[4,5-c]azepin-4-on (2R,7S)-2-(3-ethylimidazol-4-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	7.15	-23.53	2	7	0	85	351.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.56	-43.37	3	7	1	86	352.418	4	↓ MOL2 SDF SMILES Flexibase

65507545

Analogs

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Popular Name: (3aS)-2-[2-(dimethylaminomethyl)phenyl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-2-[2-(dimethylaminomethyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	7.76	-29.36	3	5	1	62	313.425	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.46	-9.66	2	5	0	61	312.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	7.05	-96.6	4	5	2	63	314.433	3	↓ MOL2 SDF SMILES Flexibase

65507696

Analogs

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Popular Name: (3aR)-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR)-2-(4-fluorophenyl)-5,6,7,8…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	4.25	-18.96	2	4	0	58	245.257	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	4.66	-34.87	3	4	1	59	246.265	1	↓ MOL2 SDF SMILES Flexibase

65507723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-2-(indol-1-ylmethyl)-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-2-(indol-1-ylmethyl)-7,7-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	6.96	-23.47	2	5	0	63	308.385	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	7.38	-41.49	3	5	1	64	309.393	2	↓ MOL2 SDF SMILES Flexibase

65508004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-7,7-dimethyl-2-[(2R)-tetrahydrofuran-2-yl]-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-7,7-dimethyl-2-[(2R)-tetra…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.25	2.15	-19.55	2	5	0	67	249.314	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	2.59	-31.93	3	5	1	68	250.322	1	↓ MOL2 SDF SMILES Flexibase

65508330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]aze (3aR)-2-[(3-isopropyl-1,2,4-oxad…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	2.16	-24.24	2	7	0	97	303.366	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	2.58	-39.83	3	7	1	98	304.374	3	↓ MOL2 SDF SMILES Flexibase

65508356

Analogs

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Popular Name: (3aS)-7,7-dimethyl-2-(4-pyridyl)-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-7,7-dimethyl-2-(4-pyridyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.62	3.29	-19.06	2	5	0	71	256.309	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	3.72	-34.9	3	5	1	72	257.317	1	↓ MOL2 SDF SMILES Flexibase

65508743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[[(3aS,7S)-7-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-2-yl]methyl] (5R)-5-[[(3aS,7S)-7-(2-methoxyph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.46	1.81	-23.99	4	9	0	133	381.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	2.22	-45.65	5	9	1	134	382.4	4	↓ MOL2 SDF SMILES Flexibase

65508745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[[(3aS,7R)-7-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-2-yl]methyl] (5R)-5-[[(3aS,7R)-7-(2-methoxyph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.46	1.81	-23.01	4	9	0	133	381.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	2.22	-45.13	5	9	1	134	382.4	4	↓ MOL2 SDF SMILES Flexibase

65508747

Analogs

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Popular Name: (3aS)-2-(2-imidazol-1-ylphenyl)-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-2-(2-imidazol-1-ylphenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	7.77	-23.24	2	6	0	76	321.384	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	8.91	-30.28	3	6	1	77	322.392	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	8.67	-82.52	4	6	2	78	323.4	2	↓ MOL2 SDF SMILES Flexibase

65508984

Analogs

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Popular Name: (3aS)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5- (3aS)-2-[[(3R)-2,3-dihydro-1,4-b…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	5.28	-39.43	3	6	1	77	328.392	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	5.12	-24.68	2	6	0	76	327.384	2	↓ MOL2 SDF SMILES Flexibase

65508986

Analogs

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Popular Name: (3aS)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5- (3aS)-2-[[(3S)-2,3-dihydro-1,4-b…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	5.28	-37.9	3	6	1	77	328.392	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	4.9	-22.44	2	6	0	76	327.384	2	↓ MOL2 SDF SMILES Flexibase

65525651

Analogs

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Popular Name: (3S)-1-[2-[(3aS)-7,7-dimethyl-4-oxo-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-2-yl]ethyl]piperidine-3- (3S)-1-[2-[(3aS)-7,7-dimethyl-4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.62	2.46	-55.27	5	7	1	105	334.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	0.19	-15.56	4	7	0	104	333.436	4	↓ MOL2 SDF SMILES Flexibase

65525832

Analogs

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Popular Name: (3aS)-2-[2-(dimethylamino)-1,1-dimethyl-ethyl]-7,7-dimethyl-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin- (3aS)-2-[2-(dimethylamino)-1,1-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	5.13	-38.03	3	5	1	62	279.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	5.2	-92.68	4	5	2	63	280.416	3	↓ MOL2 SDF SMILES Flexibase

65526197

Analogs

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Popular Name: (3aR)-2-phenethyl-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR)-2-phenethyl-5,6,7,8-tetrah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	5.57	-18.56	2	4	0	58	255.321	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.97	-36.34	3	4	1	59	256.329	3	↓ MOL2 SDF SMILES Flexibase

65526387

Analogs

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Popular Name: (3aS)-7,7-dimethyl-2-(3-pyrazol-1-ylphenyl)-3a,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (3aS)-7,7-dimethyl-2-(3-pyrazol-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	6.26	-28.83	2	6	0	76	321.384	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	6.67	-37.2	3	6	1	77	322.392	2	↓ MOL2 SDF SMILES Flexibase

65526442

Analogs

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Popular Name: (2R)-2-(3-isobutylimidazol-4-yl)-7,7-dimethyl-2,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (2R)-2-(3-isobutylimidazol-4-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	6.38	-22.21	2	6	0	76	301.394	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	6.78	-40.9	3	6	1	77	302.402	3	↓ MOL2 SDF SMILES Flexibase

65526850

Analogs

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Popular Name: (3aS,7S)-7-phenyl-2-[[3-(3-pyridyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydro-3aH-imidazo[4,5- (3aS,7S)-7-phenyl-2-[[3-(3-pyrid…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	4.91	-25.87	2	8	0	110	386.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	5.34	-45.32	3	8	1	111	387.423	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	5.79	-89.76	4	8	2	112	388.431	4	↓ MOL2 SDF SMILES Flexibase

65526851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7R)-7-phenyl-2-[[3-(3-pyridyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydro-3aH-imidazo[4,5- (3aS,7R)-7-phenyl-2-[[3-(3-pyrid…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	4.91	-25.6	2	8	0	110	386.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	5.33	-44.88	3	8	1	111	387.423	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	5.78	-89.98	4	8	2	112	388.431	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 397071
filter.purchasability = annotated
page.format = targets
page.num = 1

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SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 397071 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations