ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11821896

Analogs

11821897
55369782
55369783

Draw Identity 99% 90% 80% 70%

Popular Name: (4-dimethylaminophenyl)-[(3R)-3-[4-(o-tolyl)piperazin-1-yl]-1-piperidyl]methanone (4-dimethylaminophenyl)-[(3R)-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)	3.42	-0.74	-43.54	1	5	1	31	407.582	4	↓ MOL2 SDF SMILES Flexibase

11821897

Analogs

55369782
55369783
11821896

Draw Identity 99% 90% 80% 70%

Popular Name: (4-dimethylaminophenyl)-[(3S)-3-[4-(o-tolyl)piperazin-1-yl]-1-piperidyl]methanone (4-dimethylaminophenyl)-[(3S)-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)	3.42	-0.6	-42.53	1	5	1	31	407.582	4	↓ MOL2 SDF SMILES Flexibase

55035719

Analogs

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Popular Name: 1-[2-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone 1-[2-[(3S)-3-[4-(2-fluorophenyl)…

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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)	2.88	11.3	-20.99	0	5	0	44	409.505	4	↓ MOL2 SDF SMILES Flexibase

55035721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone 1-[2-[(3R)-3-[4-(2-fluorophenyl)…

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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)	2.88	11.29	-19.11	0	5	0	44	409.505	4	↓ MOL2 SDF SMILES Flexibase

55035786

Analogs

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Popular Name: (2,6-difluorophenyl)-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidyl]methanone (2,6-difluorophenyl)-[(3S)-3-[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)	3.31	9.24	-14.64	0	4	0	27	403.448	3	↓ MOL2 SDF SMILES Flexibase

55035788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,6-difluorophenyl)-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidyl]methanone (2,6-difluorophenyl)-[(3R)-3-[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)	3.31	9.3	-14.62	0	4	0	27	403.448	3	↓ MOL2 SDF SMILES Flexibase

55037045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-piperidyl]methanone m-tolyl-[(3S)-3-[4-[3-(trifluoro…

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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	10.53	-12.11	0	4	0	27	431.502	4	↓ MOL2 SDF SMILES Flexibase

55037048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-piperidyl]methanone m-tolyl-[(3R)-3-[4-[3-(trifluoro…

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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	10.63	-11.15	0	4	0	27	431.502	4	↓ MOL2 SDF SMILES Flexibase

55042237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidyl]-(m-tolyl)methanone [(3S)-3-[4-(4-fluorophenyl)piper…

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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)	3.50	9.8	-11.26	0	4	0	27	381.495	3	↓ MOL2 SDF SMILES Flexibase

55042238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidyl]-(m-tolyl)methanone [(3R)-3-[4-(4-fluorophenyl)piper…

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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)	3.50	9.87	-11.23	0	4	0	27	381.495	3	↓ MOL2 SDF SMILES Flexibase

55042291

Analogs

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Popular Name: methyl 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	9.4	-12.02	0	7	0	62	437.54	6	↓ MOL2 SDF SMILES Flexibase

55042292

Analogs

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Popular Name: methyl 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	9.37	-17.13	0	7	0	62	437.54	6	↓ MOL2 SDF SMILES Flexibase

55042308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-1-piperidyl]-(3,4-difluorophenyl)methanone [(3R)-3-[4-(3-chlorophenyl)piper…

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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)	3.82	9.55	-9.35	0	4	0	27	419.903	3	↓ MOL2 SDF SMILES Flexibase

55042309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]-1-piperidyl]-(3,4-difluorophenyl)methanone [(3S)-3-[4-(3-chlorophenyl)piper…

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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)	3.82	9.74	-9.16	0	4	0	27	419.903	3	↓ MOL2 SDF SMILES Flexibase

55042415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-allyloxyphenyl)-[(3S)-3-(4-phenylpiperazin-1-yl)-1-piperidyl]methanone (3-allyloxyphenyl)-[(3S)-3-(4-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)	3.59	9.67	-10.12	0	5	0	36	405.542	6	↓ MOL2 SDF SMILES Flexibase

55042416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-allyloxyphenyl)-[(3R)-3-(4-phenylpiperazin-1-yl)-1-piperidyl]methanone (3-allyloxyphenyl)-[(3R)-3-(4-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)	3.59	9.94	-9.86	0	5	0	36	405.542	6	↓ MOL2 SDF SMILES Flexibase

55042549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-fluorophenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-piperidyl]methanone (3-fluorophenyl)-[(3S)-3-[4-[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)	3.92	9.93	-14.11	0	4	0	27	435.465	4	↓ MOL2 SDF SMILES Flexibase

55042550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-fluorophenyl)-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-piperidyl]methanone (3-fluorophenyl)-[(3R)-3-[4-[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)	3.92	10.21	-13.28	0	4	0	27	435.465	4	↓ MOL2 SDF SMILES Flexibase

55042668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidyl]-(2,4,5-trifluorophenyl)methanone [(3R)-3-[4-(4-fluorophenyl)piper…

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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)	3.42	9.39	-10.67	0	4	0	27	421.438	3	↓ MOL2 SDF SMILES Flexibase

55042669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidyl]-(2,4,5-trifluorophenyl)methanone [(3S)-3-[4-(4-fluorophenyl)piper…

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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)	3.42	9.38	-10.79	0	4	0	27	421.438	3	↓ MOL2 SDF SMILES Flexibase

55054531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-piperidyl]-(4-methoxy-3-methyl-phenyl)methanone [(3S)-3-[4-(2-fluorophenyl)piper…

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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)	3.46	9.45	-12.79	0	5	0	36	411.521	4	↓ MOL2 SDF SMILES Flexibase

55054534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-piperidyl]-(4-methoxy-3-methyl-phenyl)methanone [(3R)-3-[4-(2-fluorophenyl)piper…

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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)	3.46	9.72	-12.62	0	5	0	36	411.521	4	↓ MOL2 SDF SMILES Flexibase

55060475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(4-phenylpiperazin-1-yl)-1-piperidyl]-(2,3,4-trimethoxyphenyl)methanone [(3S)-3-(4-phenylpiperazin-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)	3.29	8.54	-15.55	0	7	0	54	439.556	6	↓ MOL2 SDF SMILES Flexibase

55060476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(4-phenylpiperazin-1-yl)-1-piperidyl]-(2,3,4-trimethoxyphenyl)methanone [(3R)-3-(4-phenylpiperazin-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)	3.29	8.77	-14.9	0	7	0	54	439.556	6	↓ MOL2 SDF SMILES Flexibase

55060755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[4-(o-tolyl)piperazin-1-yl]-1-piperidyl]-[2-(trifluoromethyl)phenyl]methanone [(3R)-3-[4-(o-tolyl)piperazin-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)	4.16	11.45	-12.8	0	4	0	27	431.502	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	11.44	-36.51	1	4	1	28	432.51	4	↓ MOL2 SDF SMILES Flexibase

55060756

Analogs

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Popular Name: [(3S)-3-[4-(o-tolyl)piperazin-1-yl]-1-piperidyl]-[2-(trifluoromethyl)phenyl]methanone [(3S)-3-[4-(o-tolyl)piperazin-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)	4.16	11.18	-12.83	0	4	0	27	431.502	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	11.27	-37.79	1	4	1	28	432.51	4	↓ MOL2 SDF SMILES Flexibase

55060837

Analogs

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Popular Name: [2-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidyl]methanone [2-(dimethylamino)phenyl]-[(3S)-…

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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)	3.13	10.38	-10.87	0	5	0	30	410.537	4	↓ MOL2 SDF SMILES Flexibase

55060838

Analogs

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Popular Name: [2-(dimethylamino)phenyl]-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidyl]methanone [2-(dimethylamino)phenyl]-[(3R)-…

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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)	3.13	10.43	-10.89	0	5	0	30	410.537	4	↓ MOL2 SDF SMILES Flexibase

55071569

Analogs

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Popular Name: [(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-piperidyl]-(3-methoxyphenyl)methanone [(3S)-3-[4-(2-fluorophenyl)piper…

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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)	3.06	8.7	-11.95	0	5	0	36	397.494	4	↓ MOL2 SDF SMILES Flexibase

55071573

Analogs

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Popular Name: [(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-piperidyl]-(3-methoxyphenyl)methanone [(3R)-3-[4-(2-fluorophenyl)piper…

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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)	3.06	8.98	-11.57	0	5	0	36	397.494	4	↓ MOL2 SDF SMILES Flexibase

55071677

Analogs

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Popular Name: (3-chloro-4-fluoro-phenyl)-[(3R)-3-[4-(o-tolyl)piperazin-1-yl]-1-piperidyl]methanone (3-chloro-4-fluoro-phenyl)-[(3R)…

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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)	4.08	11.02	-7.15	0	4	0	27	415.94	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	11.05	-34.6	1	4	1	28	416.948	3	↓ MOL2 SDF SMILES Flexibase

55071684

Analogs

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Popular Name: (3-chloro-4-fluoro-phenyl)-[(3S)-3-[4-(o-tolyl)piperazin-1-yl]-1-piperidyl]methanone (3-chloro-4-fluoro-phenyl)-[(3S)…

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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)	4.08	10.82	-9.41	0	4	0	27	415.94	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	10.79	-37.64	1	4	1	28	416.948	3	↓ MOL2 SDF SMILES Flexibase

55072665

Analogs

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Popular Name: [3-(dimethylamino)phenyl]-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperidyl]methanone [3-(dimethylamino)phenyl]-[(3S)-…

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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	9.12	-11.56	0	6	0	39	422.573	5	↓ MOL2 SDF SMILES Flexibase

55072671

Analogs

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Popular Name: [3-(dimethylamino)phenyl]-[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperidyl]methanone [3-(dimethylamino)phenyl]-[(3R)-…

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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	9.19	-11.97	0	6	0	39	422.573	5	↓ MOL2 SDF SMILES Flexibase

55074159

Analogs

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Popular Name: 1-[2-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]ethanone 1-[2-[(3S)-3-(4-phenylpiperazin-…

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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)	2.76	11.08	-19.1	0	5	0	44	391.515	4	↓ MOL2 SDF SMILES Flexibase

55074163

Analogs

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Popular Name: 1-[2-[(3R)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]ethanone 1-[2-[(3R)-3-(4-phenylpiperazin-…

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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)	2.76	11.03	-19.08	0	5	0	44	391.515	4	↓ MOL2 SDF SMILES Flexibase

55074453

Analogs

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Popular Name: [(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-piperidyl]-(2-methoxyphenyl)methanone [(3S)-3-[4-(2-fluorophenyl)piper…

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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)	3.59	9.08	-15.4	0	5	0	36	397.494	4	↓ MOL2 SDF SMILES Flexibase

55074456

Analogs

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Popular Name: [(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-piperidyl]-(2-methoxyphenyl)methanone [(3R)-3-[4-(2-fluorophenyl)piper…

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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)	3.59	9.31	-14.39	0	5	0	36	397.494	4	↓ MOL2 SDF SMILES Flexibase

55088880

Analogs

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Popular Name: [(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperidyl]-phenyl-methanone [(3R)-3-[4-(2-methoxyphenyl)pipe…

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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)	2.92	8.94	-11.64	0	5	0	36	379.504	4	↓ MOL2 SDF SMILES Flexibase

55088883

Analogs

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Popular Name: [(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperidyl]-phenyl-methanone [(3S)-3-[4-(2-methoxyphenyl)pipe…

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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)	2.92	8.74	-11.24	0	5	0	36	379.504	4	↓ MOL2 SDF SMILES Flexibase

55091113

Analogs

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Popular Name: [(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperidyl]-[2-(trifluoromethyl)phenyl]methanone [(3R)-3-[4-(2-methoxyphenyl)pipe…

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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)	3.77	9.75	-14.7	0	5	0	36	447.501	5	↓ MOL2 SDF SMILES Flexibase

55091115

Analogs

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Popular Name: [(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperidyl]-[2-(trifluoromethyl)phenyl]methanone [(3S)-3-[4-(2-methoxyphenyl)pipe…

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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)	3.77	9.66	-14.74	0	5	0	36	447.501	5	↓ MOL2 SDF SMILES Flexibase

55091169

Analogs

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Popular Name: (3-allyloxyphenyl)-[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperidyl]methanone (3-allyloxyphenyl)-[(3R)-3-[4-(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)	3.60	9.57	-10.72	0	6	0	45	435.568	7	↓ MOL2 SDF SMILES Flexibase

55091174

Analogs

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Popular Name: (3-allyloxyphenyl)-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperidyl]methanone (3-allyloxyphenyl)-[(3S)-3-[4-(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)	3.60	9.76	-13.49	0	6	0	45	435.568	7	↓ MOL2 SDF SMILES Flexibase

55098911

Analogs

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Popular Name: 1-[2-[(3R)-3-[4-(o-tolyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone 1-[2-[(3R)-3-[4-(o-tolyl)piperaz…

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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)	3.16	12.33	-18.26	0	5	0	44	405.542	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	12.18	-39.24	1	5	1	45	406.55	4	↓ MOL2 SDF SMILES Flexibase

55098912

Analogs

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Popular Name: 1-[2-[(3S)-3-[4-(o-tolyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone 1-[2-[(3S)-3-[4-(o-tolyl)piperaz…

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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)	3.16	12.13	-17.71	0	5	0	44	405.542	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	12.14	-39.79	1	5	1	45	406.55	4	↓ MOL2 SDF SMILES Flexibase

55099259

Analogs

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Popular Name: methyl 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)	2.86	10.49	-18.46	0	6	0	53	425.504	5	↓ MOL2 SDF SMILES Flexibase

55099261

Analogs

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Popular Name: methyl 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)	2.86	10.5	-18.98	0	6	0	53	425.504	5	↓ MOL2 SDF SMILES Flexibase

55099981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(dimethylamino)phenyl]-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-piperidyl]methanone [2-(dimethylamino)phenyl]-[(3S)-…

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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)	3.02	9.66	-11.6	0	6	0	39	422.573	5	↓ MOL2 SDF SMILES Flexibase

55099984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(dimethylamino)phenyl]-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-piperidyl]methanone [2-(dimethylamino)phenyl]-[(3R)-…

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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)	3.02	9.68	-11.16	0	6	0	39	422.573	5	↓ 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 = 49303 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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">
    window.zinc.embed('zinc-link', {
        "ring.id": "49303"        

    });
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