ZINC 12

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)	1.19	2.06	-36.98	3	3	1	37	253.288	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	2.55	-23.76	2	3	0	40	252.28	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	3.43	-108.69	4	3	2	41	254.296	4	↓ MOL2 SDF SMILES Flexibase

68890071

Analogs

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Popular Name: (2S)-1,1,1-trifluoro-3-[(2S)-2-[(2S)-pyrrolidin-2-yl]pyrrolidin-1-yl]propan-2-ol (2S)-1,1,1-trifluoro-3-[(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)	1.19	2.22	-33.74	3	3	1	37	253.288	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	2.71	-24.68	2	3	0	40	252.28	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	3.48	-114.4	4	3	2	41	254.296	4	↓ MOL2 SDF SMILES Flexibase

68890072

Analogs

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Popular Name: (2S)-1,1,1-trifluoro-3-[(2R)-2-[(2R)-pyrrolidin-2-yl]pyrrolidin-1-yl]propan-2-ol (2S)-1,1,1-trifluoro-3-[(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)	1.19	2.31	-34.95	3	3	1	37	253.288	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	3.67	-115.15	4	3	2	41	254.296	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	2.78	-22.52	2	3	0	40	252.28	4	↓ MOL2 SDF SMILES Flexibase

68890073

Analogs

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Popular Name: (2S)-1,1,1-trifluoro-3-[(2R)-2-[(2S)-pyrrolidin-2-yl]pyrrolidin-1-yl]propan-2-ol (2S)-1,1,1-trifluoro-3-[(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)	1.19	2.57	-36.23	3	3	1	37	253.288	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	3.03	-21.82	2	3	0	40	252.28	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	3.81	-109.05	4	3	2	41	254.296	4	↓ MOL2 SDF SMILES Flexibase

68892334

Analogs

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Popular Name: (2R)-1-methoxy-3-[(2R)-2-[(2S)-pyrrolidin-2-yl]pyrrolidin-1-yl]propan-2-ol (2R)-1-methoxy-3-[(2R)-2-[(2S)-p…

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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)	0.25	0.99	-32.63	3	4	1	46	229.344	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	2.16	-105.5	4	4	2	51	230.352	5	↓ MOL2 SDF SMILES Flexibase

68892335

Analogs

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Popular Name: (2S)-1-methoxy-3-[(2R)-2-[(2S)-pyrrolidin-2-yl]pyrrolidin-1-yl]propan-2-ol (2S)-1-methoxy-3-[(2R)-2-[(2S)-p…

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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)	0.25	1.17	-33.79	3	4	1	46	229.344	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	2.3	-100.47	4	4	2	51	230.352	5	↓ MOL2 SDF SMILES Flexibase

62810277

Analogs

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Popular Name: 2,2,2-trifluoro-1-[(2S)-2-[(2R)-pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone 2,2,2-trifluoro-1-[(2S)-2-[(2R)-…

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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)	1.15	4.03	-41.96	2	3	1	37	237.245	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	2.67	-4.18	1	3	0	32	236.237	2	↓ MOL2 SDF SMILES Flexibase

62810278

Analogs

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Popular Name: 2,2,2-trifluoro-1-[(2S)-2-[(2S)-pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone 2,2,2-trifluoro-1-[(2S)-2-[(2S)-…

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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)	1.15	4.38	-41.08	2	3	1	37	237.245	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	3.28	-4.88	1	3	0	32	236.237	2	↓ MOL2 SDF SMILES Flexibase

62810279

Analogs

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Popular Name: 2,2,2-trifluoro-1-[(2R)-2-[(2R)-pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone 2,2,2-trifluoro-1-[(2R)-2-[(2R)-…

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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)	1.15	4.35	-41.16	2	3	1	37	237.245	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	3	-6.92	1	3	0	32	236.237	2	↓ MOL2 SDF SMILES Flexibase

62810280

Analogs

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Popular Name: 2,2,2-trifluoro-1-[(2R)-2-[(2S)-pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone 2,2,2-trifluoro-1-[(2R)-2-[(2S)-…

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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)	1.15	4.2	-38.03	2	3	1	37	237.245	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	3.22	-4.59	1	3	0	32	236.237	2	↓ MOL2 SDF SMILES Flexibase

63016260

Analogs

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Popular Name: (2R)-1-(3-methylsulfonylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolidine (2R)-1-(3-methylsulfonylpropyl)-…

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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)	0.58	2.5	-43.5	2	4	1	51	261.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.58	3.68	-118.17	3	4	2	55	262.419	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.58	1.68	-47.81	2	4	1	54	261.411	5	↓ MOL2 SDF SMILES Flexibase

63016261

Analogs

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Popular Name: (2S)-1-(3-methylsulfonylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolidine (2S)-1-(3-methylsulfonylpropyl)-…

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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)	0.58	2.64	-41.09	2	4	1	51	261.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.58	3.99	-124.13	3	4	2	55	262.419	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.58	1.9	-44.85	2	4	1	54	261.411	5	↓ MOL2 SDF SMILES Flexibase

69487772

Analogs

53153209

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Popular Name: 2-ethylsulfonyl-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone 2-ethylsulfonyl-1-[(2R)-2-[(2S)-…

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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)	0.25	4.93	-48.64	1	5	1	59	289.421	4	↓ MOL2 SDF SMILES Flexibase

69487775

Analogs

53153209

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Popular Name: 2-ethylsulfonyl-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone 2-ethylsulfonyl-1-[(2S)-2-[(2S)-…

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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)	0.25	4.83	-48.9	1	5	1	59	289.421	4	↓ MOL2 SDF SMILES Flexibase

69487779

Analogs

53153209

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Popular Name: 2-ethylsulfonyl-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone 2-ethylsulfonyl-1-[(2R)-2-[(2R)-…

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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)	0.25	4.85	-48.71	1	5	1	59	289.421	4	↓ MOL2 SDF SMILES Flexibase

69487791

Analogs

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Popular Name: 2-ethylsulfonyl-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone 2-ethylsulfonyl-1-[(2S)-2-[(2R)-…

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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)	0.25	4.41	-48.28	1	5	1	59	289.421	4	↓ MOL2 SDF SMILES Flexibase

69517967

Analogs

53153087

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Popular Name: 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-methoxy-butan-1-one 1-[(2S)-2-[(2R)-1-ethylpyrrolidi…

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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)	1.38	7.44	-34.44	1	4	1	34	269.409	6	↓ MOL2 SDF SMILES Flexibase

69517969

Analogs

53153087

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Popular Name: 1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-methoxy-butan-1-one 1-[(2S)-2-[(2S)-1-ethylpyrrolidi…

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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)	1.38	7.48	-34.8	1	4	1	34	269.409	6	↓ MOL2 SDF SMILES Flexibase

69517999

Analogs

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Popular Name: (3R)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-methoxy-butan-1-one (3R)-1-[(2S)-2-[(2R)-1-ethylpyrr…

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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)	1.47	8.16	-33.44	1	4	1	34	269.409	5	↓ MOL2 SDF SMILES Flexibase

69518002

Analogs

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Popular Name: (3R)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-methoxy-butan-1-one (3R)-1-[(2S)-2-[(2S)-1-ethylpyrr…

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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)	1.47	8.22	-33.57	1	4	1	34	269.409	5	↓ MOL2 SDF SMILES Flexibase

69518030

Analogs

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Popular Name: 3-ethoxy-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one 3-ethoxy-1-[(2S)-2-[(2R)-1-ethyl…

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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)	1.48	7.65	-32.22	1	4	1	34	269.409	6	↓ MOL2 SDF SMILES Flexibase

69518032

Analogs

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Popular Name: 3-ethoxy-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one 3-ethoxy-1-[(2S)-2-[(2S)-1-ethyl…

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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)	1.48	7.68	-33.15	1	4	1	34	269.409	6	↓ MOL2 SDF SMILES Flexibase

69520953

Analogs

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Popular Name: 1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone 1-[(2S)-2-[(2R)-1-methylpyrrolid…

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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)	1.38	7.72	-40.78	1	4	1	34	295.325	5	↓ MOL2 SDF SMILES Flexibase

69520955

Analogs

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Popular Name: 1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone 1-[(2S)-2-[(2S)-1-methylpyrrolid…

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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)	1.38	7.66	-40.44	1	4	1	34	295.325	5	↓ MOL2 SDF SMILES Flexibase

69560161

Analogs

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Popular Name: (3S)-3-methoxy-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one (3S)-3-methoxy-1-[(2R)-2-[(2S)-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.09	7.54	-34.91	1	4	1	34	255.382	4	↓ MOL2 SDF SMILES Flexibase

69560164

Analogs

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Popular Name: (3R)-3-methoxy-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one (3R)-3-methoxy-1-[(2R)-2-[(2S)-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.09	7.54	-32.55	1	4	1	34	255.382	4	↓ MOL2 SDF SMILES Flexibase

69560168

Analogs

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Popular Name: (3S)-3-methoxy-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one (3S)-3-methoxy-1-[(2S)-2-[(2S)-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.09	7.45	-34.66	1	4	1	34	255.382	4	↓ MOL2 SDF SMILES Flexibase

69560169

Analogs

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Popular Name: (3R)-3-methoxy-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one (3R)-3-methoxy-1-[(2S)-2-[(2S)-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.09	7.45	-35.27	1	4	1	34	255.382	4	↓ MOL2 SDF SMILES Flexibase

69567595

Analogs

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Popular Name: (2S)-2-butoxy-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (2S)-2-butoxy-1-[(2R)-2-[(2S)-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	8.23	-38.75	1	4	1	34	283.436	6	↓ MOL2 SDF SMILES Flexibase

69567599

Analogs

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Popular Name: (2R)-2-butoxy-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (2R)-2-butoxy-1-[(2R)-2-[(2S)-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	8.19	-39.14	1	4	1	34	283.436	6	↓ MOL2 SDF SMILES Flexibase

69567602

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Popular Name: (2S)-2-butoxy-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (2S)-2-butoxy-1-[(2S)-2-[(2S)-1-…

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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)	2.26	8.43	-37.3	1	4	1	34	283.436	6	↓ MOL2 SDF SMILES Flexibase

69567603

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Popular Name: (2R)-2-butoxy-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (2R)-2-butoxy-1-[(2S)-2-[(2S)-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	8.52	-37.08	1	4	1	34	283.436	6	↓ MOL2 SDF SMILES Flexibase

69569006

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Popular Name: 3-methoxy-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one 3-methoxy-1-[(2S)-2-[(2R)-1-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)	0.73	6.03	-33.85	1	4	1	34	241.355	4	↓ MOL2 SDF SMILES Flexibase

69569009

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Popular Name: 3-methoxy-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one 3-methoxy-1-[(2S)-2-[(2S)-1-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)	0.73	5.93	-34.8	1	4	1	34	241.355	4	↓ MOL2 SDF SMILES Flexibase

69569114

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Popular Name: 1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-propan-1-one 1-[(2S)-2-[(2R)-1-methylpyrrolid…

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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)	1.27	8.19	-33.63	1	3	1	25	257.423	4	↓ MOL2 SDF SMILES Flexibase

69569115

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Popular Name: 1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-propan-1-one 1-[(2S)-2-[(2S)-1-methylpyrrolid…

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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)	1.27	8.09	-34.45	1	3	1	25	257.423	4	↓ MOL2 SDF SMILES Flexibase

69569183

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Popular Name: 3-isobutoxy-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one 3-isobutoxy-1-[(2R)-2-[(2S)-1-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)	1.85	8.51	-33.29	1	4	1	34	283.436	6	↓ MOL2 SDF SMILES Flexibase

69569186

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Popular Name: 3-isobutoxy-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one 3-isobutoxy-1-[(2S)-2-[(2S)-1-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)	1.85	8.4	-34.65	1	4	1	34	283.436	6	↓ MOL2 SDF SMILES Flexibase

69569187

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Popular Name: 3-isobutoxy-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one 3-isobutoxy-1-[(2R)-2-[(2R)-1-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)	1.85	7.67	-34.73	1	4	1	34	283.436	6	↓ MOL2 SDF SMILES Flexibase

69569190

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Popular Name: 3-isobutoxy-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one 3-isobutoxy-1-[(2S)-2-[(2R)-1-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)	1.85	8.03	-34.42	1	4	1	34	283.436	6	↓ MOL2 SDF SMILES Flexibase

69668124

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Popular Name: 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-propan-1-one 1-[(2S)-2-[(2R)-1-ethylpyrrolidi…

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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)	1.64	8.84	-32.01	1	3	1	25	271.45	5	↓ MOL2 SDF SMILES Flexibase

69668130

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Popular Name: 1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-propan-1-one 1-[(2S)-2-[(2S)-1-ethylpyrrolidi…

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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)	1.64	8.88	-32.98	1	3	1	25	271.45	5	↓ MOL2 SDF SMILES Flexibase

69668592

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Popular Name: 1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanyl-ethanone 1-[(2S)-2-[(2R)-1-ethylpyrrolidi…

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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)	1.37	8.07	-34.19	1	3	1	25	257.423	4	↓ MOL2 SDF SMILES Flexibase

69668594

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Popular Name: 1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylsulfanyl-ethanone 1-[(2S)-2-[(2S)-1-ethylpyrrolidi…

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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)	1.37	8.11	-34.71	1	3	1	25	257.423	4	↓ MOL2 SDF SMILES Flexibase

69700124

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Popular Name: 1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one 1-[(2S)-2-[(2R)-1-methylpyrrolid…

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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)	1.65	7.46	-35.72	1	4	1	34	309.352	6	↓ MOL2 SDF SMILES Flexibase

69700126

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Popular Name: 1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one 1-[(2S)-2-[(2S)-1-methylpyrrolid…

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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)	1.65	7.36	-36.45	1	4	1	34	309.352	6	↓ 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 = 125741 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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