ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62941006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]cyclohexanecarbox (1S,2R)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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	9.03	-73.47	1	5	0	65	294.395	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	7.06	-41.6	2	5	1	62	295.403	2	↓ MOL2 SDF SMILES Flexibase

62941007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]cyclohexanecarbox (1R,2R)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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	9.11	-57.18	1	5	0	65	294.395	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	7.09	-41.42	2	5	1	62	295.403	2	↓ MOL2 SDF SMILES Flexibase

62941008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]cyclohexanecarbox (1S,2S)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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	9.35	-61.68	1	5	0	65	294.395	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	7.38	-37.43	2	5	1	62	295.403	2	↓ MOL2 SDF SMILES Flexibase

62941009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]cyclohexanecarbox (1R,2S)-2-[(9aR)-1,3,4,5,7,8,9,9…

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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	9.35	-67.71	1	5	0	65	294.395	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	7.57	-38.85	2	5	1	62	295.403	2	↓ MOL2 SDF SMILES Flexibase

62941442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[1-(aminomethyl)cyclohexyl]methan [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.01	5.81	-96.05	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	5.79	-41	3	4	1	51	280.436	2	↓ MOL2 SDF SMILES Flexibase

62941443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[1-(aminomethyl)cyclohexyl]methan [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.01	6.91	-110.64	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	6.56	-36.82	3	4	1	51	280.436	2	↓ MOL2 SDF SMILES Flexibase

62942823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,3R)-3-aminocyclohexyl]methan [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.63	5.98	-94.61	4	4	2	52	267.417	1	↓ MOL2 SDF SMILES Flexibase

62942824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,3R)-3-aminocyclohexyl]methan [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.63	5.78	-83.44	4	4	2	52	267.417	1	↓ MOL2 SDF SMILES Flexibase

62942825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,3S)-3-aminocyclohexyl]methan [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.63	5.67	-84.73	4	4	2	52	267.417	1	↓ MOL2 SDF SMILES Flexibase

62942826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,3S)-3-aminocyclohexyl]methan [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.63	5.94	-90.69	4	4	2	52	267.417	1	↓ MOL2 SDF SMILES Flexibase

62942857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-aminocyclohexyl)methanone [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.39	6.48	-90.75	4	4	2	52	267.417	1	↓ MOL2 SDF SMILES Flexibase

62942858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-aminocyclohexyl)methanone [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.39	6	-96.25	4	4	2	52	267.417	1	↓ MOL2 SDF SMILES Flexibase

62942879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-aminocyclohexyl)methanone [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.60	5.66	-110.66	4	4	2	52	267.417	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	5.88	-35.65	3	4	1	51	266.409	1	↓ MOL2 SDF SMILES Flexibase

62942880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-aminocyclohexyl)methanone [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.60	6.43	-106.58	4	4	2	52	267.417	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	6.15	-36.64	3	4	1	51	266.409	1	↓ MOL2 SDF SMILES Flexibase

62943000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]cyclohexanecarbothioamide 1-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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)	1.12	6.64	-36.58	3	4	1	51	310.487	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	4.24	-5.55	2	4	0	50	309.479	2	↓ MOL2 SDF SMILES Flexibase

62943001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]cyclohexanecarbothioamide 1-[(9aS)-1,3,4,5,7,8,9,9a-octahy…

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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)	1.12	7.43	-35.26	3	4	1	51	310.487	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	5.5	-3.78	2	4	0	50	309.479	2	↓ MOL2 SDF SMILES Flexibase

62943643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,3S,4R)-3-amino-4-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.44	-95.31	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,3S,4S)-3-amino-4-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.63	-94.27	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,3S,4R)-3-amino-4-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.23	-82.96	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,3S,4S)-3-amino-4-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.44	-83.38	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,3R,4S)-4-amino-3-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.01	-85.45	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,3S,4S)-4-amino-3-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.45	-90.8	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,3R,4S)-4-amino-3-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.43	-94.78	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,3S,4S)-4-amino-3-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.63	-96.5	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2R,3S)-3-amino-2-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.10	6.32	-88.94	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S,3S)-3-amino-2-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.10	6.47	-90.6	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,2R,3S)-3-amino-2-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.10	6.1	-83.34	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,2S,3S)-3-amino-2-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.10	6.31	-83.36	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,2R,3R)-2-amino-3-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.10	7.1	-103.42	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.7	-50.25	3	4	1	51	280.436	1	↓ MOL2 SDF SMILES Flexibase

62943662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,2R,3S)-2-amino-3-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.10	6.56	-97.31	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.16	-37.84	3	4	1	51	280.436	1	↓ MOL2 SDF SMILES Flexibase

62943663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2R,3R)-2-amino-3-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.10	6.4	-90.33	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.01	-39.88	3	4	1	51	280.436	1	↓ MOL2 SDF SMILES Flexibase

62943664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2R,3S)-2-amino-3-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.10	6.6	-91.46	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.21	-40.44	3	4	1	51	280.436	1	↓ MOL2 SDF SMILES Flexibase

62943665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,2R,5S)-5-amino-2-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.18	-106.27	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,2S,5S)-5-amino-2-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.49	-102.19	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,2R,5R)-5-amino-2-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.26	-98.38	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,2S,5R)-5-amino-2-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.03	-100.34	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S,6R)-2-amino-6-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.10	6.42	-109.18	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4	-42.82	3	4	1	51	280.436	1	↓ MOL2 SDF SMILES Flexibase

62943670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S,6S)-2-amino-6-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.10	6.13	-100.02	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.73	-39.05	3	4	1	51	280.436	1	↓ MOL2 SDF SMILES Flexibase

62943671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2R,6R)-2-amino-6-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.10	6.18	-101.25	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.78	-38.63	3	4	1	51	280.436	1	↓ MOL2 SDF SMILES Flexibase

62943672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2R,6S)-2-amino-6-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.10	6.39	-107.47	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.99	-40.67	3	4	1	51	280.436	1	↓ MOL2 SDF SMILES Flexibase

62943679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,2R,4R)-4-amino-2-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.28	-85.11	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,2S,4R)-4-amino-2-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.02	-85.74	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,2R,4S)-4-amino-2-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.15	-96.7	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,2S,4S)-4-amino-2-methyl-cycl [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.87	6.49	-96.43	4	4	2	52	281.444	1	↓ MOL2 SDF SMILES Flexibase

62943683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2S)-2-aminocyclohexyl]methan [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.86	5.88	-90.7	4	4	2	52	267.417	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	3.49	-42.19	3	4	1	51	266.409	1	↓ MOL2 SDF SMILES Flexibase

62943684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,2R)-2-aminocyclohexyl]methan [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.86	5.93	-91.19	4	4	2	52	267.417	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	3.54	-41.3	3	4	1	51	266.409	1	↓ MOL2 SDF SMILES Flexibase

62943685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,2S)-2-aminocyclohexyl]methan [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.86	6.05	-99.12	4	4	2	52	267.417	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	3.66	-37.37	3	4	1	51	266.409	1	↓ MOL2 SDF SMILES Flexibase

62943686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S,2R)-2-aminocyclohexyl]methan [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.86	5.9	-96.87	4	4	2	52	267.417	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	3.5	-38.3	3	4	1	51	266.409	1	↓ MOL2 SDF SMILES Flexibase

62943687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,3S)-3-(aminomethyl)cyclohexy [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.94	6.7	-91.22	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

62943688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1R,3R)-3-(aminomethyl)cyclohexy [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.94	6.56	-82.72	4	4	2	52	281.444	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 313166
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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 = 313166 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=313166&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "313166"        

    });
</script>

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