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ZINC Item

Suppliers, Protomers, & Similar Substances

6729810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-N-[1-(1-piperidylcarbonyl)ethyl]methanesulfonamide N-(3-chlorophenyl)-N-[1-(1-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)	2.66	-3.14	-21.5	0	5	0	57	344.864	4	↓ MOL2 SDF SMILES Flexibase

6729813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-N-[1-(1-piperidylcarbonyl)ethyl]methanesulfonamide N-(3-chlorophenyl)-N-[1-(1-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)	2.66	-3.1	-15.94	0	5	0	57	344.864	4	↓ MOL2 SDF SMILES Flexibase

6730029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dichlorophenyl)-N-[1-[(4-methyl-1-piperidyl)carbonyl]ethyl]methanesulfonamide N-(2,5-dichlorophenyl)-N-[1-[(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)	3.53	-2.98	-15.05	0	5	0	57	393.336	4	↓ MOL2 SDF SMILES Flexibase

6730031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dichlorophenyl)-N-[1-[(4-methyl-1-piperidyl)carbonyl]ethyl]methanesulfonamide N-(2,5-dichlorophenyl)-N-[1-[(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)	3.53	-2.64	-15.59	0	5	0	57	393.336	4	↓ MOL2 SDF SMILES Flexibase

6730062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-N-[1-(1-piperidylcarbonyl)ethyl]methanesulfonamide N-(5-chloro-2-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)	2.67	-2.44	-16.98	0	6	0	66	374.89	5	↓ MOL2 SDF SMILES Flexibase

6730064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-N-[1-(1-piperidylcarbonyl)ethyl]methanesulfonamide N-(5-chloro-2-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)	2.67	-2.88	-11.6	0	6	0	66	374.89	5	↓ MOL2 SDF SMILES Flexibase

50906254

Analogs

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Popular Name: 2-anilino-1-(4-propyl-1-piperidyl)ethanone 2-anilino-1-(4-propyl-1-piperidy…

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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)	3.54	7.71	-7.36	1	3	0	32	260.381	5	↓ MOL2 SDF SMILES Flexibase

36122071

Analogs

34653804
34653805
34653811
34653813
34653825

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2S,6R)-2,6-dimethyl-1-piperidyl]-2-(4-methylanilino)propan-1-one (2S)-1-[(2S,6R)-2,6-dimethyl-1-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)	4.16	7.78	-7.15	1	3	0	32	274.408	3	↓ MOL2 SDF SMILES Flexibase

36122073

Analogs

34653804
34653805
34653811
34653813
34654449

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2S,6S)-2,6-dimethyl-1-piperidyl]-2-(4-methylanilino)propan-1-one (2S)-1-[(2S,6S)-2,6-dimethyl-1-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)	4.16	7.9	-6.28	1	3	0	32	274.408	3	↓ MOL2 SDF SMILES Flexibase

36127225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R,6R)-2,6-dimethyl-1-piperidyl]-2-(4-methoxyanilino)propan-1-one (2R)-1-[(2R,6R)-2,6-dimethyl-1-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)	3.77	6.59	-7.27	1	4	0	42	290.407	4	↓ MOL2 SDF SMILES Flexibase

20236702

Analogs

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Popular Name: N-(2,4-dimethylphenyl)-N-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]methanesulfonamide N-(2,4-dimethylphenyl)-N-[2-(4-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)	2.74	7.03	-23.66	0	5	0	58	338.473	4	↓ MOL2 SDF SMILES Flexibase

20236984

Analogs

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Popular Name: N-(3-methoxyphenyl)-N-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]methanesulfonamide N-(3-methoxyphenyl)-N-[2-(4-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)	1.95	4.9	-21.41	0	6	0	67	340.445	5	↓ MOL2 SDF SMILES Flexibase

20237048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethoxyphenyl)-N-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]methanesulfonamide N-(2,4-dimethoxyphenyl)-N-[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)	1.96	4.57	-20.16	0	7	0	76	370.471	6	↓ MOL2 SDF SMILES Flexibase

20358713

Analogs

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Popular Name: 3-[[(1R)-1-methyl-2-oxo-2-(1-piperidyl)ethyl]-phenyl-amino]propanenitrile 3-[[(1R)-1-methyl-2-oxo-2-(1-pip…

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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)	2.09	9.02	-12.47	0	4	0	47	285.391	5	↓ MOL2 SDF SMILES Flexibase

20358714

Analogs

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Popular Name: 3-[[(1S)-1-methyl-2-oxo-2-(1-piperidyl)ethyl]-phenyl-amino]propanenitrile 3-[[(1S)-1-methyl-2-oxo-2-(1-pip…

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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)	2.09	9	-12.65	0	4	0	47	285.391	5	↓ MOL2 SDF SMILES Flexibase

36157847

Analogs

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Popular Name: 2-fluoro-6-[[2-oxo-2-(1-piperidyl)ethyl]amino]benzonitrile 2-fluoro-6-[[2-oxo-2-(1-piperidy…

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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)	1.88	6.14	-17.34	1	4	0	56	261.3	3	↓ MOL2 SDF SMILES Flexibase

36158104

Analogs

36158108

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-6-[[(1S)-1-methyl-2-oxo-2-(1-piperidyl)ethyl]amino]benzonitrile 2-fluoro-6-[[(1S)-1-methyl-2-oxo…

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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)	2.87	6.65	-16.84	1	4	0	56	275.327	3	↓ MOL2 SDF SMILES Flexibase

36158108

Analogs

36158104

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-6-[[(1R)-1-methyl-2-oxo-2-(1-piperidyl)ethyl]amino]benzonitrile 2-fluoro-6-[[(1R)-1-methyl-2-oxo…

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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)	2.87	6.66	-17.09	1	4	0	56	275.327	3	↓ MOL2 SDF SMILES Flexibase

22358058

Analogs

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Popular Name: 3-[[2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide 3-[[2-[(3R)-3-methyl-1-piperidyl…

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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)	2.39	5.85	-14.02	2	5	0	61	357.376	6	↓ MOL2 SDF SMILES Flexibase

22358060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide 3-[[2-[(3S)-3-methyl-1-piperidyl…

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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)	2.39	5.85	-13.99	2	5	0	61	357.376	6	↓ MOL2 SDF SMILES Flexibase

12536415

Analogs

12536416
54531028
54531032
54531035

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethyl]amino]benzonitrile 3-[[2-[(3R)-3-methyl-1-piperidyl…

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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)	2.03	6.66	-11.53	1	4	0	56	257.337	3	↓ MOL2 SDF SMILES Flexibase

12536416

Analogs

54531028
54531032
54531035
12536415

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethyl]amino]benzonitrile 3-[[2-[(3S)-3-methyl-1-piperidyl…

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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)	2.03	6.67	-11.54	1	4	0	56	257.337	3	↓ MOL2 SDF SMILES Flexibase

12536417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-oxo-2-(1-piperidyl)ethyl]amino]benzonitrile 3-[[2-oxo-2-(1-piperidyl)ethyl]a…

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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)	1.79	6.1	-11.51	1	4	0	56	243.31	3	↓ MOL2 SDF SMILES Flexibase

12536875

Analogs

37807049
37821200
37822562
37823629
37826121

Draw Identity 99% 90% 80% 70%

Popular Name: 1-piperidineethanamine, 4-methyl-b-oxo-N-phenyl- 1-piperidineethanamine, 4-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)	2.30	6.3	-7.4	1	3	0	32	232.327	3	↓ MOL2 SDF SMILES Flexibase

12537256

Analogs

49137852

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Popular Name: 4-[[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]amino]benzonitrile 4-[[2-(4-methyl-1-piperidyl)-2-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)	2.05	6.72	-10.66	1	4	0	56	257.337	3	↓ MOL2 SDF SMILES Flexibase

12537768

Analogs

12537769
54530340
54530343
54530347

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethyl]amino]benzonitrile 4-[[2-[(3R)-3-methyl-1-piperidyl…

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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)	2.05	6.69	-10.72	1	4	0	56	257.337	3	↓ MOL2 SDF SMILES Flexibase

12537769

Analogs

54530340
54530343
54530347
12537768

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethyl]amino]benzonitrile 4-[[2-[(3S)-3-methyl-1-piperidyl…

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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)	2.05	6.69	-10.71	1	4	0	56	257.337	3	↓ MOL2 SDF SMILES Flexibase

12538450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]amino]benzonitrile 3-[[2-(4-methyl-1-piperidyl)-2-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)	2.03	6.7	-11.42	1	4	0	56	257.337	3	↓ MOL2 SDF SMILES Flexibase

13668929

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)	2.48	6.68	-24.11	0	7	0	84	480.324	6	↓ MOL2 SDF SMILES Flexibase

13669057

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)	1.44	5.76	-26.45	0	9	0	102	414.48	8	↓ MOL2 SDF SMILES Flexibase

13669069

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)	1.83	6.08	-30.67	0	8	0	93	398.481	8	↓ MOL2 SDF SMILES Flexibase

13669159

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)	2.16	5.86	-18.04	0	8	0	93	412.508	8	↓ MOL2 SDF SMILES Flexibase

13669160

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)	2.16	6.08	-22.8	0	8	0	93	412.508	8	↓ MOL2 SDF SMILES Flexibase

13669178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide N-[2-[(3R)-3-methyl-1-piperidyl]…

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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)	2.79	6.84	-27.99	0	5	0	58	378.416	5	↓ MOL2 SDF SMILES Flexibase

13669179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide N-[2-[(3S)-3-methyl-1-piperidyl]…

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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)	2.79	6.83	-27.53	0	5	0	58	378.416	5	↓ MOL2 SDF SMILES Flexibase

13669314

Analogs

10541388
10541390

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Popular Name: N-(2,4-dimethylphenyl)-N-[2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethyl]methanesulfonamide N-(2,4-dimethylphenyl)-N-[2-[(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)	2.74	7.23	-23.28	0	5	0	58	338.473	4	↓ MOL2 SDF SMILES Flexibase

13669315

Analogs

10541388
10541390

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Popular Name: N-(2,4-dimethylphenyl)-N-[2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethyl]methanesulfonamide N-(2,4-dimethylphenyl)-N-[2-[(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)	2.74	7.24	-23.49	0	5	0	58	338.473	4	↓ MOL2 SDF SMILES Flexibase

13669403

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)	1.85	6.25	-24.68	0	7	0	84	368.455	6	↓ MOL2 SDF SMILES Flexibase

13669461

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)	2.90	7.28	-33.2	0	7	0	84	456.87	7	↓ MOL2 SDF SMILES Flexibase

13669477

Analogs

37021530
37021531
37021533

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Popular Name: N-(4-methoxyphenyl)-N-[(1S)-1-methyl-2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethyl]methanesulfonamide N-(4-methoxyphenyl)-N-[(1S)-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)	2.30	5	-12.96	0	6	0	67	354.472	5	↓ MOL2 SDF SMILES Flexibase

13669478

Analogs

37021530
37021531
37021533

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Popular Name: N-(4-methoxyphenyl)-N-[(1R)-1-methyl-2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethyl]methanesulfonamide N-(4-methoxyphenyl)-N-[(1R)-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)	2.30	5.12	-19.21	0	6	0	67	354.472	5	↓ MOL2 SDF SMILES Flexibase

13669570

Analogs

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Popular Name: N-[2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethyl]-N-phenyl-methanesulfonamide N-[2-[(3R)-3-methyl-1-piperidyl]…

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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)	1.92	5.81	-23.18	0	5	0	58	310.419	4	↓ MOL2 SDF SMILES Flexibase

13669571

Analogs

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Popular Name: N-[2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethyl]-N-phenyl-methanesulfonamide N-[2-[(3S)-3-methyl-1-piperidyl]…

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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)	1.92	5.83	-23.29	0	5	0	58	310.419	4	↓ MOL2 SDF SMILES Flexibase

13669670

Analogs

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Popular Name: N-(2,4-dimethoxyphenyl)-N-[2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethyl]methanesulfonamide N-(2,4-dimethoxyphenyl)-N-[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)	1.96	5.68	-11.57	0	7	0	76	370.471	6	↓ MOL2 SDF SMILES Flexibase

13669671

Analogs

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Popular Name: N-(2,4-dimethoxyphenyl)-N-[2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethyl]methanesulfonamide N-(2,4-dimethoxyphenyl)-N-[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)	1.96	4.52	-19.81	0	7	0	76	370.471	6	↓ MOL2 SDF SMILES Flexibase

13669873

Analogs

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Popular Name: N-(4-chlorophenyl)-N-[(1R)-1-methyl-2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethyl]methanesulfonamide N-(4-chlorophenyl)-N-[(1R)-1-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)	2.92	6.35	-18.2	0	5	0	58	358.891	4	↓ MOL2 SDF SMILES Flexibase

13669874

Analogs

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Popular Name: N-(4-chlorophenyl)-N-[(1R)-1-methyl-2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethyl]methanesulfonamide N-(4-chlorophenyl)-N-[(1R)-1-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)	2.92	6.32	-18.84	0	5	0	58	358.891	4	↓ MOL2 SDF SMILES Flexibase

13669875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-N-[(1S)-1-methyl-2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethyl]methanesulfonamide N-(4-chlorophenyl)-N-[(1S)-1-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)	2.92	6.25	-11.28	0	5	0	58	358.891	4	↓ MOL2 SDF SMILES Flexibase

13669876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-N-[(1S)-1-methyl-2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethyl]methanesulfonamide N-(4-chlorophenyl)-N-[(1S)-1-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)	2.92	6.15	-11.75	0	5	0	58	358.891	4	↓ MOL2 SDF SMILES Flexibase

13669920

Analogs

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Popular Name: N-(4-ethoxyphenyl)-N-[2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethyl]methanesulfonamide N-(4-ethoxyphenyl)-N-[2-[(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)	2.35	6.05	-23.09	0	6	0	67	354.472	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4345
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 = 4345 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4345&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": "4345"        

    });
</script>

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