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ZINC Item

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52839845

Analogs

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Popular Name: 2-(3-fluoro-4-methoxy-phenyl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-yl-ethyl]acetamide 2-(3-fluoro-4-methoxy-phenyl)-N-…

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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)	3.39	9.76	-45.3	2	4	1	43	357.449	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	7.67	-13.06	1	4	0	42	356.441	7	↓ MOL2 SDF SMILES Flexibase

52839847

Analogs

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Popular Name: 2-(3-fluoro-4-methoxy-phenyl)-N-[(2S)-2-phenyl-2-pyrrolidin-1-yl-ethyl]acetamide 2-(3-fluoro-4-methoxy-phenyl)-N-…

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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)	3.39	9.77	-46.66	2	4	1	43	357.449	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	7.04	-12.02	1	4	0	42	356.441	7	↓ MOL2 SDF SMILES Flexibase

22679477

Analogs

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Popular Name: 2-(2-chlorophenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-chlorophenyl)-N-[(2S)-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)	3.88	10.55	-44.2	2	4	1	43	373.904	7	↓ MOL2 SDF SMILES Flexibase

22679481

Analogs

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Popular Name: 2-(2-chlorophenyl)-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-chlorophenyl)-N-[(2R)-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)	3.88	9.73	-45.31	2	4	1	43	373.904	7	↓ MOL2 SDF SMILES Flexibase

22679511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyphenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-methoxyphenyl)-N-[(2S)-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)	3.26	9.5	-44.43	2	5	1	52	369.485	8	↓ MOL2 SDF SMILES Flexibase

22679514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyphenyl)-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-methoxyphenyl)-N-[(2R)-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)	3.26	9.81	-44.21	2	5	1	52	369.485	8	↓ MOL2 SDF SMILES Flexibase

22679804

Analogs

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Popular Name: 2-(4-methoxyphenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(4-methoxyphenyl)-N-[(2S)-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)	3.30	9.38	-43.12	2	5	1	52	369.485	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.62	-10.93	1	5	0	51	368.477	8	↓ MOL2 SDF SMILES Flexibase

22679808

Analogs

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Popular Name: 2-(4-methoxyphenyl)-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(4-methoxyphenyl)-N-[(2R)-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)	3.30	9.24	-44.03	2	5	1	52	369.485	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.59	-11.18	1	5	0	51	368.477	8	↓ MOL2 SDF SMILES Flexibase

22679847

Analogs

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Popular Name: 2-(2-chloro-6-fluoro-phenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-chloro-6-fluoro-phenyl)-N-[…

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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)	3.99	10.6	-40.46	2	4	1	43	391.894	7	↓ MOL2 SDF SMILES Flexibase

22679851

Analogs

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Popular Name: 2-(2-chloro-6-fluoro-phenyl)-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-chloro-6-fluoro-phenyl)-N-[…

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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)	3.99	9.72	-42.83	2	4	1	43	391.894	7	↓ MOL2 SDF SMILES Flexibase

22679936

Analogs

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Popular Name: 2-(4-bromophenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(4-bromophenyl)-N-[(2S)-2-(2-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)	4.06	10.74	-46.81	2	4	1	43	418.355	7	↓ MOL2 SDF SMILES Flexibase

22679940

Analogs

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Popular Name: 2-(4-bromophenyl)-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(4-bromophenyl)-N-[(2R)-2-(2-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)	4.06	11.05	-46.48	2	4	1	43	418.355	7	↓ MOL2 SDF SMILES Flexibase

22680683

Analogs

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Popular Name: (2R)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-phenyl-butanamide (2R)-N-[(2S)-2-(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)	4.39	11.83	-42.73	2	4	1	43	367.513	8	↓ MOL2 SDF SMILES Flexibase

22680685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-phenyl-butanamide (2S)-N-[(2S)-2-(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)	4.39	11.36	-44.56	2	4	1	43	367.513	8	↓ MOL2 SDF SMILES Flexibase

22680687

Analogs

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Popular Name: (2R)-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-phenyl-butanamide (2R)-N-[(2R)-2-(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)	4.39	10.4	-43.22	2	4	1	43	367.513	8	↓ MOL2 SDF SMILES Flexibase

22680690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-phenyl-butanamide (2S)-N-[(2R)-2-(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)	4.39	10.52	-46.16	2	4	1	43	367.513	8	↓ MOL2 SDF SMILES Flexibase

22685278

Analogs

41510212
41510216

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Popular Name: (2R)-2-phenyl-N-[(2S)-2-phenyl-2-pyrrolidin-1-yl-ethyl]butanamide (2R)-2-phenyl-N-[(2S)-2-phenyl-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)	4.38	12	-45.92	2	3	1	34	337.487	7	↓ MOL2 SDF SMILES Flexibase

22685282

Analogs

41510212
41510216

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-phenyl-N-[(2S)-2-phenyl-2-pyrrolidin-1-yl-ethyl]butanamide (2S)-2-phenyl-N-[(2S)-2-phenyl-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)	4.38	11.29	-47.57	2	3	1	34	337.487	7	↓ MOL2 SDF SMILES Flexibase

22685286

Analogs

41510212
41510216

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-phenyl-N-[(2R)-2-phenyl-2-pyrrolidin-1-yl-ethyl]butanamide (2R)-2-phenyl-N-[(2R)-2-phenyl-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)	4.38	11.68	-42.09	2	3	1	34	337.487	7	↓ MOL2 SDF SMILES Flexibase

22685290

Analogs

41510212
41510216

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-phenyl-N-[(2R)-2-phenyl-2-pyrrolidin-1-yl-ethyl]butanamide (2S)-2-phenyl-N-[(2R)-2-phenyl-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)	4.38	11.66	-42.49	2	3	1	34	337.487	7	↓ MOL2 SDF SMILES Flexibase

68871912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-phenyl-pentanamide (2S)-N-[(2R)-2-(4-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)	5.00	11.67	-43.51	2	4	1	43	381.54	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	9.6	-10.23	1	4	0	42	380.532	9	↓ MOL2 SDF SMILES Flexibase

68871917

Analogs

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Popular Name: (2R)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-phenyl-pentanamide (2R)-N-[(2R)-2-(4-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)	5.00	11.71	-43.77	2	4	1	43	381.54	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	9.57	-10.21	1	4	0	42	380.532	9	↓ MOL2 SDF SMILES Flexibase

68871921

Analogs

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Popular Name: (2S)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-phenyl-pentanamide (2S)-N-[(2S)-2-(4-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)	5.00	11.68	-43.95	2	4	1	43	381.54	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	8.95	-9.06	1	4	0	42	380.532	9	↓ MOL2 SDF SMILES Flexibase

68871930

Analogs

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Popular Name: (2R)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-phenyl-pentanamide (2R)-N-[(2S)-2-(4-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)	5.00	12.92	-44.4	2	4	1	43	381.54	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	8.93	-9	1	4	0	42	380.532	9	↓ MOL2 SDF SMILES Flexibase

68872005

Analogs

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Popular Name: 2-(2-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-chlorophenyl)-N-[(2S)-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)	3.92	10.12	-42.6	2	4	1	43	373.904	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	7.4	-9.81	1	4	0	42	372.896	7	↓ MOL2 SDF SMILES Flexibase

68872010

Analogs

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Popular Name: 2-(2-chlorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-chlorophenyl)-N-[(2R)-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)	3.92	10.13	-43.86	2	4	1	43	373.904	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	8.03	-11.28	1	4	0	42	372.896	7	↓ MOL2 SDF SMILES Flexibase

57992962

Analogs

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Popular Name: 2-(2-methoxy-5-methyl-phenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-methoxy-5-methyl-phenyl)-N-…

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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)	3.73	9.7	-43.68	2	5	1	52	383.512	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	7.63	-12.31	1	5	0	51	382.504	8	↓ MOL2 SDF SMILES Flexibase

57992967

Analogs

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Popular Name: 2-(2-methoxy-5-methyl-phenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-methoxy-5-methyl-phenyl)-N-…

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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)	3.73	9.71	-43.61	2	5	1	52	383.512	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	6.99	-11.21	1	5	0	51	382.504	8	↓ MOL2 SDF SMILES Flexibase

57993258

Analogs

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Popular Name: N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-(p-tolyl)acetamide N-[(2R)-2-(2-methoxyphenyl)-2-py…

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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)	3.69	10.62	-41.46	2	4	1	43	353.486	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	8.97	-9.67	1	4	0	42	352.478	7	↓ MOL2 SDF SMILES Flexibase

57993261

Analogs

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Popular Name: N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-(p-tolyl)acetamide N-[(2S)-2-(2-methoxyphenyl)-2-py…

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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)	3.69	10.76	-40.95	2	4	1	43	353.486	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	8.99	-9.54	1	4	0	42	352.478	7	↓ MOL2 SDF SMILES Flexibase

57993264

Analogs

43993348
43993350
43985980
43985983
43986048

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxy-5-methyl-phenyl)-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-methoxy-5-methyl-phenyl)-N-…

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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)	3.68	9.96	-40.07	2	5	1	52	383.512	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	8.32	-10.7	1	5	0	51	382.504	8	↓ MOL2 SDF SMILES Flexibase

57993270

Analogs

43993348
43993350
43985980
43985983
43986048

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxy-5-methyl-phenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-methoxy-5-methyl-phenyl)-N-…

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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)	3.68	10.1	-40.95	2	5	1	52	383.512	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	8.34	-10.76	1	5	0	51	382.504	8	↓ MOL2 SDF SMILES Flexibase

14252403

Analogs

14252405

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dichlorophenyl)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(3,4-dichlorophenyl)-N-[(2S)-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)	4.55	10.32	-49.61	2	4	1	43	408.349	7	↓ MOL2 SDF SMILES Flexibase

14252405

Analogs

14252403

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dichlorophenyl)-N-[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(3,4-dichlorophenyl)-N-[(2R)-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)	4.55	10.76	-44.73	2	4	1	43	408.349	7	↓ MOL2 SDF SMILES Flexibase

68959764

Analogs

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Popular Name: (2S)-N-[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-phenyl-pentanamide (2S)-N-[(2R)-2-(3-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)	4.97	11.67	-41.03	2	4	1	43	381.54	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.97	9.6	-8.46	1	4	0	42	380.532	9	↓ MOL2 SDF SMILES Flexibase

68959766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-phenyl-pentanamide (2R)-N-[(2R)-2-(3-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)	4.97	11.71	-40.96	2	4	1	43	381.54	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.97	10.13	-8.68	1	4	0	42	380.532	9	↓ MOL2 SDF SMILES Flexibase

68959768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-phenyl-pentanamide (2S)-N-[(2S)-2-(3-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)	4.97	11.68	-41.05	2	4	1	43	381.54	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.97	8.95	-8.24	1	4	0	42	380.532	9	↓ MOL2 SDF SMILES Flexibase

68959772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-phenyl-pentanamide (2R)-N-[(2S)-2-(3-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)	4.97	12.91	-45.32	2	4	1	43	381.54	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.97	8.94	-8.38	1	4	0	42	380.532	9	↓ MOL2 SDF SMILES Flexibase

69475494

Analogs

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Popular Name: 2-(2-fluorophenyl)-N-[(2S)-2-phenyl-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-fluorophenyl)-N-[(2S)-2-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)	3.35	10.42	-40.5	2	3	1	34	327.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	7.69	-9.45	1	3	0	32	326.415	6	↓ MOL2 SDF SMILES Flexibase

69475496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-fluorophenyl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-fluorophenyl)-N-[(2R)-2-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)	3.35	10.43	-41.89	2	3	1	34	327.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	8.32	-10.78	1	3	0	32	326.415	6	↓ MOL2 SDF SMILES Flexibase

69475508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methoxyphenyl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-yl-ethyl]acetamide 2-(3-methoxyphenyl)-N-[(2R)-2-ph…

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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)	3.27	9.69	-41.87	2	4	1	43	339.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	7.59	-11.1	1	4	0	42	338.451	7	↓ MOL2 SDF SMILES Flexibase

69475512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methoxyphenyl)-N-[(2S)-2-phenyl-2-pyrrolidin-1-yl-ethyl]acetamide 2-(3-methoxyphenyl)-N-[(2S)-2-ph…

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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)	3.27	9.7	-43	2	4	1	43	339.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	6.96	-10.04	1	4	0	42	338.451	7	↓ MOL2 SDF SMILES Flexibase

69475557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-fluorophenyl)-N-[(2S)-2-phenyl-2-pyrrolidin-1-yl-ethyl]acetamide 2-(3-fluorophenyl)-N-[(2S)-2-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)	3.38	10.45	-42.72	2	3	1	34	327.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	7.73	-9.3	1	3	0	32	326.415	6	↓ MOL2 SDF SMILES Flexibase

69475560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-fluorophenyl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-yl-ethyl]acetamide 2-(3-fluorophenyl)-N-[(2R)-2-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)	3.38	10.47	-43.5	2	3	1	34	327.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	8.36	-10.65	1	3	0	32	326.415	6	↓ MOL2 SDF SMILES Flexibase

69475579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyphenyl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-methoxyphenyl)-N-[(2R)-2-ph…

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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	9.74	-40.64	2	4	1	43	339.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	7.65	-10.57	1	4	0	42	338.451	7	↓ MOL2 SDF SMILES Flexibase

69475582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyphenyl)-N-[(2S)-2-phenyl-2-pyrrolidin-1-yl-ethyl]acetamide 2-(2-methoxyphenyl)-N-[(2S)-2-ph…

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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	9.74	-40.61	2	4	1	43	339.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	7.02	-9.49	1	4	0	42	338.451	7	↓ MOL2 SDF SMILES Flexibase

41595933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenyl)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(4-fluorophenyl)-N-[(2S)-2-(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)	3.43	9.75	-44.05	2	4	1	43	357.449	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	7.03	-11.47	1	4	0	42	356.441	7	↓ MOL2 SDF SMILES Flexibase

41595936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenyl)-N-[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]acetamide 2-(4-fluorophenyl)-N-[(2R)-2-(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)	3.43	9.77	-44.12	2	4	1	43	357.449	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	7.66	-10.29	1	4	0	42	356.441	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27042
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 = 27042 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=27042&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": "27042"        

    });
</script>

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