ZINC 12

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ZINC Item

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35625892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-[2-[(1S)-1-hydroxypropyl]phenoxy]ethanone 1-(azepan-1-yl)-2-[2-[(1S)-1-hyd…

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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)	2.78	7.5	-12.66	1	4	0	50	291.391	5	↓ MOL2 SDF SMILES Flexibase

35625893

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxypropyl]phenoxy]ethanone 1-(azepan-1-yl)-2-[2-[(1R)-1-hyd…

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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)	2.78	7.5	-12.77	1	4	0	50	291.391	5	↓ MOL2 SDF SMILES Flexibase

35626113

Analogs

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Popular Name: (2S)-1-(azepan-1-yl)-2-[4-[(1S)-1-hydroxyethyl]phenoxy]propan-1-one (2S)-1-(azepan-1-yl)-2-[4-[(1S)-…

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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)	2.69	7.12	-13.06	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

35626114

Analogs

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Popular Name: (2S)-1-(azepan-1-yl)-2-[4-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one (2S)-1-(azepan-1-yl)-2-[4-[(1R)-…

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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)	2.69	7.07	-13.2	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

35626115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(azepan-1-yl)-2-[4-[(1S)-1-hydroxyethyl]phenoxy]propan-1-one (2R)-1-(azepan-1-yl)-2-[4-[(1S)-…

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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)	2.69	7.01	-13.4	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

35626116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(azepan-1-yl)-2-[4-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one (2R)-1-(azepan-1-yl)-2-[4-[(1R)-…

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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)	2.69	6.97	-13.35	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

35626293

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[4-[(1S)-1-hydroxyethyl]phenoxy]ethanone 1-(azepan-1-yl)-2-[4-[(1S)-1-hyd…

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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)	2.32	6.62	-12.79	1	4	0	50	277.364	4	↓ MOL2 SDF SMILES Flexibase

35626294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-[4-[(1R)-1-hydroxyethyl]phenoxy]ethanone 1-(azepan-1-yl)-2-[4-[(1R)-1-hyd…

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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)	2.32	6.58	-12.72	1	4	0	50	277.364	4	↓ MOL2 SDF SMILES Flexibase

35626789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(azepan-1-yl)-2-[2-[(1S)-1-hydroxyethyl]phenoxy]propan-1-one (2S)-1-(azepan-1-yl)-2-[2-[(1S)-…

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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)	2.64	7.09	-12.74	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

35626790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one (2S)-1-(azepan-1-yl)-2-[2-[(1R)-…

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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)	2.64	7.09	-12.87	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

35626791

Analogs

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Popular Name: (2R)-1-(azepan-1-yl)-2-[2-[(1S)-1-hydroxyethyl]phenoxy]propan-1-one (2R)-1-(azepan-1-yl)-2-[2-[(1S)-…

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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)	2.64	7.08	-13.44	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

35626792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one (2R)-1-(azepan-1-yl)-2-[2-[(1R)-…

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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)	2.64	7.08	-12.95	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

35627004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-[2-[(1S)-1-hydroxyethyl]phenoxy]ethanone 1-(azepan-1-yl)-2-[2-[(1S)-1-hyd…

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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)	2.28	6.69	-12.77	1	4	0	50	277.364	4	↓ MOL2 SDF SMILES Flexibase

35627005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]ethanone 1-(azepan-1-yl)-2-[2-[(1R)-1-hyd…

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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)	2.28	6.68	-12.86	1	4	0	50	277.364	4	↓ MOL2 SDF SMILES Flexibase

35627561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(azepan-1-yl)-2-[3-[(1S)-1-hydroxyethyl]phenoxy]propan-1-one (2S)-1-(azepan-1-yl)-2-[3-[(1S)-…

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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)	2.66	7.1	-12.81	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

35627562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(azepan-1-yl)-2-[3-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one (2S)-1-(azepan-1-yl)-2-[3-[(1R)-…

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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)	2.66	7.07	-12.77	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

35627563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(azepan-1-yl)-2-[3-[(1S)-1-hydroxyethyl]phenoxy]propan-1-one (2R)-1-(azepan-1-yl)-2-[3-[(1S)-…

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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)	2.66	7	-13.73	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

35627564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(azepan-1-yl)-2-[3-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one (2R)-1-(azepan-1-yl)-2-[3-[(1R)-…

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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)	2.66	6.96	-13.67	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

35627745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-[3-[(1S)-1-hydroxyethyl]phenoxy]ethanone 1-(azepan-1-yl)-2-[3-[(1S)-1-hyd…

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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)	2.30	6.62	-13.16	1	4	0	50	277.364	4	↓ MOL2 SDF SMILES Flexibase

35627746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-[3-[(1R)-1-hydroxyethyl]phenoxy]ethanone 1-(azepan-1-yl)-2-[3-[(1R)-1-hyd…

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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)	2.30	6.57	-13.25	1	4	0	50	277.364	4	↓ MOL2 SDF SMILES Flexibase

35628281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]ethanone 1-(azepan-1-yl)-2-[4-[(1S)-1-hyd…

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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)	2.83	7.45	-12.52	1	4	0	50	291.391	5	↓ MOL2 SDF SMILES Flexibase

35628282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-[4-[(1R)-1-hydroxypropyl]phenoxy]ethanone 1-(azepan-1-yl)-2-[4-[(1R)-1-hyd…

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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)	2.83	7.42	-12.43	1	4	0	50	291.391	5	↓ MOL2 SDF SMILES Flexibase

35629386

Analogs

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Popular Name: 2-[2-[(1R)-1-aminoethyl]-4-methyl-phenoxy]-1-(azepan-1-yl)ethanone 2-[2-[(1R)-1-aminoethyl]-4-methy…

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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)	1.00	7.82	-44.29	3	4	1	57	291.415	4	↓ MOL2 SDF SMILES Flexibase

35629387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1S)-1-aminoethyl]-4-methyl-phenoxy]-1-(azepan-1-yl)ethanone 2-[2-[(1S)-1-aminoethyl]-4-methy…

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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)	1.00	7.84	-44.68	3	4	1	57	291.415	4	↓ MOL2 SDF SMILES Flexibase

35630105

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]-4-methyl-phenoxy]ethanone 1-(azepan-1-yl)-2-[2-[(1R)-1-hyd…

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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)	2.70	7.35	-12.73	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

35630108

Analogs

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Popular Name: 1-(azepan-1-yl)-2-[2-[(1S)-1-hydroxyethyl]-4-methyl-phenoxy]ethanone 1-(azepan-1-yl)-2-[2-[(1S)-1-hyd…

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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)	2.70	7.36	-12.63	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

20360659

Analogs

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Popular Name: 4-[(1R)-2-(azepan-1-yl)-1-methyl-2-oxo-ethoxy]benzoic 4-[(1R)-2-(azepan-1-yl)-1-methyl…

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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)	3.03	8.38	-55.42	0	5	-1	70	290.339	4	↓ MOL2 SDF SMILES Flexibase

20360660

Analogs

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Popular Name: 4-[(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethoxy]benzoic 4-[(1S)-2-(azepan-1-yl)-1-methyl…

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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)	3.03	8.3	-55.6	0	5	-1	70	290.339	4	↓ MOL2 SDF SMILES Flexibase

20360663

Analogs

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Popular Name: 3-[(1R)-2-(azepan-1-yl)-1-methyl-2-oxo-ethoxy]benzoic 3-[(1R)-2-(azepan-1-yl)-1-methyl…

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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)	3.01	8.36	-64.16	0	5	-1	70	290.339	4	↓ MOL2 SDF SMILES Flexibase

20360664

Analogs

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Popular Name: 3-[(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethoxy]benzoic 3-[(1S)-2-(azepan-1-yl)-1-methyl…

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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)	3.01	8.31	-63.52	0	5	-1	70	290.339	4	↓ MOL2 SDF SMILES Flexibase

20360667

Analogs

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Popular Name: 2-[(1R)-2-(azepan-1-yl)-1-methyl-2-oxo-ethoxy]benzoic 2-[(1R)-2-(azepan-1-yl)-1-methyl…

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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)	3.07	8.85	-76.52	0	5	-1	70	290.339	4	↓ MOL2 SDF SMILES Flexibase

20360668

Analogs

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Popular Name: 2-[(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethoxy]benzoic 2-[(1S)-2-(azepan-1-yl)-1-methyl…

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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)	3.07	8.81	-76.01	0	5	-1	70	290.339	4	↓ MOL2 SDF SMILES Flexibase

20360700

Analogs

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Popular Name: (2R)-1-(azepan-1-yl)-2-[4-bromo-2-(hydroxymethyl)phenoxy]propan-1-one (2R)-1-(azepan-1-yl)-2-[4-bromo-…

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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)	3.20	6.83	-13.74	1	4	0	50	356.26	4	↓ MOL2 SDF SMILES Flexibase

20360701

Analogs

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Popular Name: (2S)-1-(azepan-1-yl)-2-[4-bromo-2-(hydroxymethyl)phenoxy]propan-1-one (2S)-1-(azepan-1-yl)-2-[4-bromo-…

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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)	3.20	6.84	-13.48	1	4	0	50	356.26	4	↓ MOL2 SDF SMILES Flexibase

20360723

Analogs

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Popular Name: (2R)-1-(azepan-1-yl)-2-(2-bromophenoxy)propan-1-one (2R)-1-(azepan-1-yl)-2-(2-bromop…

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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)	3.88	9.38	-13.71	0	3	0	30	326.234	3	↓ MOL2 SDF SMILES Flexibase

20360724

Analogs

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Popular Name: (2S)-1-(azepan-1-yl)-2-(2-bromophenoxy)propan-1-one (2S)-1-(azepan-1-yl)-2-(2-bromop…

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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)	3.88	9.33	-13.53	0	3	0	30	326.234	3	↓ MOL2 SDF SMILES Flexibase

13014524

Analogs

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Popular Name: 2-[2-(azepan-1-yl)-2-oxo-ethoxy]-3,5,6-trichloro-benzoic 2-[2-(azepan-1-yl)-2-oxo-ethoxy]…

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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)	4.15	9.59	-55.52	0	5	-1	70	379.647	4	↓ MOL2 SDF SMILES Flexibase

13421719

Analogs

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Popular Name: 4-[2-(azepan-1-yl)-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-(azepan-1-yl)-2-oxo-ethoxy]…

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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)	2.59	8.07	-130.8	0	7	-2	110	319.313	5	↓ MOL2 SDF SMILES Flexibase

37093956

Analogs

70627
13086456
122164

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-[2-(hydroxymethyl)-4-methoxy-phenoxy]ethanone 1-(azepan-1-yl)-2-[2-(hydroxymet…

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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	5.14	-14.31	1	5	0	59	293.363	5	↓ MOL2 SDF SMILES Flexibase

37094175

Analogs

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Popular Name: 2-[2-(aminomethyl)-4-methoxy-phenoxy]-1-(azepan-1-yl)ethanone 2-[2-(aminomethyl)-4-methoxy-phe…

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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	5.67	-41.45	3	5	1	66	293.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	5.26	-12.98	2	5	0	65	292.379	5	↓ MOL2 SDF SMILES Flexibase

60572663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-(3,4-dichlorophenoxy)ethanone 1-(azepan-1-yl)-2-(3,4-dichlorop…

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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)	4.04	9.31	-9.78	0	3	0	30	302.201	3	↓ MOL2 SDF SMILES Flexibase

52413219

Analogs

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Popular Name: (2S)-1-(azepan-1-yl)-2-(3-fluorophenoxy)propan-1-one (2S)-1-(azepan-1-yl)-2-(3-fluoro…

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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)	3.26	8.8	-13.33	0	3	0	30	265.328	3	↓ MOL2 SDF SMILES Flexibase

52413221

Analogs

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Popular Name: (2R)-1-(azepan-1-yl)-2-(3-fluorophenoxy)propan-1-one (2R)-1-(azepan-1-yl)-2-(3-fluoro…

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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)	3.26	8.78	-10.4	0	3	0	30	265.328	3	↓ MOL2 SDF SMILES Flexibase

52448043

Analogs

32130497
32130498

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Popular Name: (2S)-1-(azepan-1-yl)-2-(3,4-difluorophenoxy)propan-1-one (2S)-1-(azepan-1-yl)-2-(3,4-difl…

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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)	3.38	8.84	-13.43	0	3	0	30	283.318	3	↓ MOL2 SDF SMILES Flexibase

52448045

Analogs

32130497
32130498

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Popular Name: (2R)-1-(azepan-1-yl)-2-(3,4-difluorophenoxy)propan-1-one (2R)-1-(azepan-1-yl)-2-(3,4-difl…

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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)	3.38	8.84	-10.55	0	3	0	30	283.318	3	↓ MOL2 SDF SMILES Flexibase

4550317

Analogs

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Popular Name: 2-(azepan-1-ylcarbonylmethoxy)benzamide 2-(azepan-1-ylcarbonylmethoxy)be…

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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	-0.96	-22.96	2	5	0	72	276.336	4	↓ MOL2 SDF SMILES Flexibase

62924084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(4R)-4-methylazepan-1-yl]-2-oxo-ethoxy]benzonitrile 4-[2-[(4R)-4-methylazepan-1-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)	2.52	9.36	-13.97	0	4	0	53	272.348	3	↓ MOL2 SDF SMILES Flexibase

62997648

Analogs

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Popular Name: 2-(4-amino-2,5-dimethyl-phenoxy)-1-(azepan-1-yl)ethanone 2-(4-amino-2,5-dimethyl-phenoxy)…

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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)	3.00	7.66	-11.98	2	4	0	56	276.38	3	↓ MOL2 SDF SMILES Flexibase

62997814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-amino-2,5-dimethyl-phenoxy)-1-(azepan-1-yl)propan-1-one (2S)-2-(4-amino-2,5-dimethyl-phe…

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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)	3.36	8.08	-11.99	2	4	0	56	290.407	3	↓ MOL2 SDF SMILES Flexibase

62997815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-amino-2,5-dimethyl-phenoxy)-1-(azepan-1-yl)propan-1-one (2R)-2-(4-amino-2,5-dimethyl-phe…

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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)	3.36	8.07	-12.4	2	4	0	56	290.407	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 18936 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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">
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