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ZINC Item

Suppliers, Protomers, & Similar Substances

11814339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3-chlorophenyl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 7-(3-chlorophenyl)-4-[(2,4-diflu…

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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)	5.17	1.57	-44.59	2	3	1	34	402.848	3	↓ MOL2 SDF SMILES Flexibase

11979616

Analogs

55098788

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3-chlorophenyl)-4-[(2-fluoro-4-methoxy-phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 7-(3-chlorophenyl)-4-[(2-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)	5.06	0.85	-42.36	2	4	1	43	414.884	4	↓ MOL2 SDF SMILES Flexibase

11997127

Analogs

55118811

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,4-difluorophenyl)methyl]-9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2,4-difluorophenyl)methyl]-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)	4.83	3.84	-43.77	1	4	1	32	412.456	5	↓ MOL2 SDF SMILES Flexibase

11998485

Analogs

11999438
12159831

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 7-(3-chlorophenyl)-4-[(4-methoxy…

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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)	4.97	0.08	-45.45	2	4	1	43	396.894	4	↓ MOL2 SDF SMILES Flexibase

11999438

Analogs

12159831
11998485

Draw Identity 99% 90% 80% 70%

Popular Name: 4-benzyl-7-(3-chlorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-benzyl-7-(3-chlorophenyl)-3,5-…

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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)	4.92	0.06	-46.07	2	3	1	34	366.868	3	↓ MOL2 SDF SMILES Flexibase

12036031

Analogs

55120359

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[9-methoxy-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 4-chloro-2-[[9-methoxy-7-(o-toly…

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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)	5.56	0.29	-41.47	2	4	1	43	410.921	4	↓ MOL2 SDF SMILES Flexibase

12040289

Analogs

14985877
14990640
14996160
15004017
55089493

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 4-[[7-(3,4-dimethoxyphenyl)-9-me…

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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)	3.74	0.56	-52.38	2	6	1	62	422.501	6	↓ MOL2 SDF SMILES Flexibase

12040881

Analogs

55131874
55283460

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-(p-tolyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(3,5-dimethoxyphenyl)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)	5.06	2.52	-44.19	1	5	1	41	420.529	6	↓ MOL2 SDF SMILES Flexibase

12217510

Analogs

14881191
55281883

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 4-chloro-2-[[9-methoxy-7-(3-meth…

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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)	5.20	0.26	-43.26	2	5	1	52	426.92	5	↓ MOL2 SDF SMILES Flexibase

12217926

Analogs

14888991
14990858
15001173
15005286
55036398

Draw Identity 99% 90% 80% 70%

Popular Name: 4-benzyl-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine 4-benzyl-7-(2,3-dimethoxyphenyl)…

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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)	4.39	2.8	-46.09	1	5	1	41	406.502	6	↓ MOL2 SDF SMILES Flexibase

55035746

Analogs

12098454

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3-chlorophenyl)-4-(o-tolylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 7-(3-chlorophenyl)-4-(o-tolylmet…

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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)	5.32	9.5	-7.96	1	3	0	33	379.887	3	↓ MOL2 SDF SMILES Flexibase

55036398

Analogs

12156797
12217926

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-(m-tolylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine 7-(2,3-dimethoxyphenyl)-9-methox…

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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)	4.81	10.6	-9.66	0	5	0	40	419.521	6	↓ MOL2 SDF SMILES Flexibase

55036716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-fluoro-4-methoxy-phenyl)methyl]-9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2-fluoro-4-methoxy-phenyl)me…

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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)	4.73	9.35	-11.63	0	5	0	40	423.484	6	↓ MOL2 SDF SMILES Flexibase

55036986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N,N-dimethyl-anil 4-[[7-(2,6-dimethoxyphenyl)-9-me…

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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)	4.69	9.7	-11.78	0	6	0	43	448.563	7	↓ MOL2 SDF SMILES Flexibase

55037001

Analogs

12167588

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(2,3-dimethoxyphenyl)-4-[(4-ethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine 7-(2,3-dimethoxyphenyl)-4-[(4-et…

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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)	5.30	11.37	-9.47	0	5	0	40	433.548	7	↓ MOL2 SDF SMILES Flexibase

55037219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-fluorophenyl)methyl]-9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(3-fluorophenyl)methyl]-9-met…

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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)	4.72	10.05	-10.54	0	4	0	31	393.458	5	↓ MOL2 SDF SMILES Flexibase

55052937

Analogs

12198111

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-chlorophenyl)methyl]-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2-chlorophenyl)methyl]-7-(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)	5.02	10.58	-9.99	0	5	0	40	439.939	6	↓ MOL2 SDF SMILES Flexibase

55053218

Analogs

12202391

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-fluorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2-fluorophenyl)methyl]-9-met…

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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)	4.72	9.79	-10.42	0	4	0	31	393.458	5	↓ MOL2 SDF SMILES Flexibase

55071950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methoxy-4-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine 9-methoxy-4-[(4-methoxyphenyl)me…

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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)	5.06	10.65	-10.17	0	4	0	31	421.562	6	↓ MOL2 SDF SMILES Flexibase

55072287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-fluorophenyl)methyl]-9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2-fluorophenyl)methyl]-9-met…

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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)	4.69	10.14	-10.24	0	4	0	31	393.458	5	↓ MOL2 SDF SMILES Flexibase

55073940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[[4-(trifluoromethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxaz 7-(2,6-dimethoxyphenyl)-9-methox…

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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)	5.55	9.08	-11.26	0	6	0	49	489.49	8	↓ MOL2 SDF SMILES Flexibase

55088413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-fluorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(4-fluorophenyl)methyl]-9-met…

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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)	4.79	9.7	-10.12	0	4	0	31	393.458	5	↓ MOL2 SDF SMILES Flexibase

55089493

Analogs

12040289
12278827
12244554

Draw Identity 99% 90% 80% 70%

Popular Name: 4-benzyl-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine 4-benzyl-7-(3,4-dimethoxyphenyl)…

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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)	4.21	9.56	-11.57	0	5	0	40	405.494	6	↓ MOL2 SDF SMILES Flexibase

55098788

Analogs

11979616

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3-chlorophenyl)-4-[(2-fluoro-4-methoxy-phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 7-(3-chlorophenyl)-4-[(2-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)	5.06	8.15	-10.37	1	4	0	42	413.876	4	↓ MOL2 SDF SMILES Flexibase

55109127

Analogs

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Popular Name: 4-[(3,4-difluorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(3,4-difluorophenyl)methyl]-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)	4.86	9.75	-12.53	0	4	0	31	411.448	5	↓ MOL2 SDF SMILES Flexibase

55109219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methoxy-7-(3-methoxyphenyl)-4-(p-tolylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine 9-methoxy-7-(3-methoxyphenyl)-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)	5.05	10.3	-9.36	0	4	0	31	389.495	5	↓ MOL2 SDF SMILES Flexibase

55118811

Analogs

11997127

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,4-difluorophenyl)methyl]-9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2,4-difluorophenyl)methyl]-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)	4.83	10.21	-10.51	0	4	0	31	411.448	5	↓ MOL2 SDF SMILES Flexibase

55119313

Analogs

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Popular Name: 4-[(2-ethoxyphenyl)methyl]-9-methoxy-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2-ethoxyphenyl)methyl]-9-met…

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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)	5.35	11.31	-8.16	0	4	0	31	403.522	6	↓ MOL2 SDF SMILES Flexibase

55120351

Analogs

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Popular Name: 4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(4-chlorophenyl)methyl]-9-met…

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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)	5.28	10.15	-9.84	0	4	0	31	409.913	5	↓ MOL2 SDF SMILES Flexibase

55120359

Analogs

12036031

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[9-methoxy-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 4-chloro-2-[[9-methoxy-7-(o-toly…

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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)	5.56	8.77	-9.04	1	4	0	42	409.913	4	↓ MOL2 SDF SMILES Flexibase

55120381

Analogs

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Popular Name: 4-methoxy-2-[[9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 4-methoxy-2-[[9-methoxy-7-(2-met…

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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)	4.55	6.6	-12.35	1	6	0	60	421.493	6	↓ MOL2 SDF SMILES Flexibase

55153185

Analogs

12159135

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(5-chloro-2-methoxy-phenyl)-4-[(4-ethoxyphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine 7-(5-chloro-2-methoxy-phenyl)-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)	5.66	10.72	-9.74	0	5	0	40	453.966	7	↓ MOL2 SDF SMILES Flexibase

55153188

Analogs

12040289
12278827
12244554

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine 9-methoxy-7-(3-methoxyphenyl)-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)	4.61	9.1	-10.13	0	5	0	40	405.494	6	↓ MOL2 SDF SMILES Flexibase

55153246

Analogs

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Popular Name: 9-methoxy-7-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine 9-methoxy-7-(3-methoxyphenyl)-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)	5.04	10.66	-10.64	0	4	0	31	421.562	6	↓ MOL2 SDF SMILES Flexibase

55154121

Analogs

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Popular Name: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxaze 7-(3,4-dimethoxyphenyl)-9-methox…

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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)	5.11	10.57	-13.05	0	5	0	40	473.491	7	↓ MOL2 SDF SMILES Flexibase

55154731

Analogs

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Popular Name: 4-[(3-fluorophenyl)methyl]-9-methoxy-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(3-fluorophenyl)methyl]-9-met…

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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)	5.11	11.08	-8.5	0	3	0	22	377.459	4	↓ MOL2 SDF SMILES Flexibase

55154866

Analogs

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Popular Name: 7-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine 7-(3,4-dimethoxyphenyl)-4-[(3-fl…

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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)	4.36	9.63	-12.75	0	5	0	40	423.484	6	↓ MOL2 SDF SMILES Flexibase

55568818

Analogs

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Popular Name: 4-benzyl-9-methoxy-7-(p-tolyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-benzyl-9-methoxy-7-(p-tolyl)-3…

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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)	5.02	11.01	-7.88	0	3	0	22	359.469	4	↓ MOL2 SDF SMILES Flexibase

55569025

Analogs

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Popular Name: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(o-tolylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine 7-(3,4-dimethoxyphenyl)-9-methox…

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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)	4.62	10.29	-11.47	0	5	0	40	419.521	6	↓ MOL2 SDF SMILES Flexibase

55569068

Analogs

12202391

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine 7-(3,4-dimethoxyphenyl)-4-[(2-fl…

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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)	4.33	9.71	-12.57	0	5	0	40	423.484	6	↓ MOL2 SDF SMILES Flexibase

55575457

Analogs

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Popular Name: 4-chloro-2-[[7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol 4-chloro-2-[[7-(2,3-dimethoxyphe…

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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)	4.98	7.71	-12.16	1	6	0	60	455.938	6	↓ MOL2 SDF SMILES Flexibase

67472989

Analogs

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Popular Name: 4-[(4-hydroxyphenyl)methyl]-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-[(4-hydroxyphenyl)methyl]-7-(o…

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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)	4.18	6.08	-8.46	2	4	0	53	361.441	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	8.17	-45.55	3	4	1	54	362.449	3	↓ MOL2 SDF SMILES Flexibase

67726359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-methoxyphenyl)methyl]-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-[(2-methoxyphenyl)methyl]-7-(o…

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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)	4.67	10.51	-38.32	2	4	1	43	376.476	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	8.4	-7.87	1	4	0	42	375.468	4	↓ MOL2 SDF SMILES Flexibase

67946355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-methoxyphenyl)methyl]-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-[(3-methoxyphenyl)methyl]-7-(o…

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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)	4.69	10.32	-42.96	2	4	1	43	376.476	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.69	8.23	-8.61	1	4	0	42	375.468	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47052
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 = 47052 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=47052&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": "47052"        

    });
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