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)	2.57	5.76	-12.06	1	5	0	51	374.403	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	7.87	-50.02	2	5	1	52	375.411	8	↓ MOL2 SDF SMILES Flexibase

52880734

Analogs

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Popular Name: (2R)-2-phenyl-2-(piperidine-4-carbonylamino)propanoic (2R)-2-phenyl-2-(piperidine-4-ca…

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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)	0.90	6.37	-80.45	3	5	0	86	276.336	4	↓ MOL2 SDF SMILES Flexibase

52880735

Analogs

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Popular Name: (2S)-2-phenyl-2-(piperidine-4-carbonylamino)propanoic (2S)-2-phenyl-2-(piperidine-4-ca…

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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)	0.90	6.37	-78	3	5	0	86	276.336	4	↓ MOL2 SDF SMILES Flexibase

52943197

Analogs

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Popular Name: N-[(3-nitrophenyl)methyl]piperidine-4-carboxamide N-[(3-nitrophenyl)methyl]piperid…

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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)	0.96	5.19	-52.04	3	6	1	92	264.305	4	↓ MOL2 SDF SMILES Flexibase

36112449

Analogs

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Popular Name: 1-acetyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide 1-acetyl-N-[[3-(trifluoromethyl)…

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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	6.72	-14.36	1	4	0	49	328.334	4	↓ MOL2 SDF SMILES Flexibase

53414571

Analogs

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Popular Name: 1-(2-allylsulfanylacetyl)-N-[(3-fluoro-4-methyl-phenyl)methyl]piperidine-4-carboxamide 1-(2-allylsulfanylacetyl)-N-[(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)	2.65	9.12	-15.23	1	4	0	49	364.486	7	↓ MOL2 SDF SMILES Flexibase

53414799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-ethylsulfanylpropanoyl)-N-[(3-fluoro-4-methyl-phenyl)methyl]piperidine-4-carboxamide 1-(3-ethylsulfanylpropanoyl)-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)	2.65	9.3	-12.87	1	4	0	49	366.502	7	↓ MOL2 SDF SMILES Flexibase

53414802

Analogs

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Popular Name: N-[(3-fluoro-4-methyl-phenyl)methyl]-1-(2-propylsulfanylacetyl)piperidine-4-carboxamide N-[(3-fluoro-4-methyl-phenyl)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)	2.88	9.34	-15.55	1	4	0	49	366.502	7	↓ MOL2 SDF SMILES Flexibase

36134838

Analogs

36199736
37805636
37823049

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Popular Name: N-methyl-N-(o-tolylmethyl)piperidine-4-carboxamide N-methyl-N-(o-tolylmethyl)piperi…

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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)	1.67	7.43	-48.11	2	3	1	37	247.362	3	↓ MOL2 SDF SMILES Flexibase

36134899

Analogs

37804463

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Popular Name: N-[(2-fluorophenyl)methyl]-N-methyl-piperidine-4-carboxamide N-[(2-fluorophenyl)methyl]-N-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)	1.39	6.4	-48.08	2	3	1	37	251.325	3	↓ MOL2 SDF SMILES Flexibase

36134958

Analogs

37805948
37816579

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Popular Name: N-[(4-fluorophenyl)methyl]-N-methyl-piperidine-4-carboxamide N-[(4-fluorophenyl)methyl]-N-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)	1.43	6.43	-47.27	2	3	1	37	251.325	3	↓ MOL2 SDF SMILES Flexibase

53610427

Analogs

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Popular Name: 1-[(1S)-2-cyano-1-methyl-ethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide 1-[(1S)-2-cyano-1-methyl-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)	1.57	8.17	-51.49	2	4	1	57	304.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	6.24	-15.17	1	4	0	56	303.381	5	↓ MOL2 SDF SMILES Flexibase

53610430

Analogs

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Popular Name: 1-[(1R)-2-cyano-1-methyl-ethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide 1-[(1R)-2-cyano-1-methyl-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)	1.57	8.18	-51.13	2	4	1	57	304.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	6.15	-14.49	1	4	0	56	303.381	5	↓ MOL2 SDF SMILES Flexibase

22693279

Analogs

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Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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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)	3.58	8.27	-14.11	1	5	0	59	372.387	6	↓ MOL2 SDF SMILES Flexibase

22693282

Analogs

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Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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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)	3.58	8.64	-15.44	1	5	0	59	372.387	6	↓ MOL2 SDF SMILES Flexibase

22698128

Analogs

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Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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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)	3.61	7.99	-15.74	1	6	0	68	402.413	8	↓ MOL2 SDF SMILES Flexibase

22698130

Analogs

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Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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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)	3.61	7.98	-15.92	1	6	0	68	402.413	8	↓ MOL2 SDF SMILES Flexibase

36643826

Analogs

36643827

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Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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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	7.88	-15.67	1	5	0	59	394.34	6	↓ MOL2 SDF SMILES Flexibase

36643827

Analogs

36643826

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Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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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	7.88	-15.69	1	5	0	59	394.34	6	↓ MOL2 SDF SMILES Flexibase

36643833

Analogs

36643834

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Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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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)	3.61	7.82	-14.63	1	6	0	68	402.413	7	↓ MOL2 SDF SMILES Flexibase

36643834

Analogs

36643833

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Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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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)	3.61	7.83	-14.67	1	6	0	68	402.413	7	↓ MOL2 SDF SMILES Flexibase

36643837

Analogs

36643838

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Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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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)	4.32	9.87	-15.21	1	7	0	77	474.52	11	↓ MOL2 SDF SMILES Flexibase

36643838

Analogs

36643837

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Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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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)	4.32	9.87	-15.25	1	7	0	77	474.52	11	↓ MOL2 SDF SMILES Flexibase

23009096

Analogs

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Popular Name: 1-ethylsulfonyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-4-carboxamide 1-ethylsulfonyl-N-[[4-(2,2,2-tri…

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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	4.88	-17.43	1	6	0	76	408.442	8	↓ MOL2 SDF SMILES Flexibase

23923527

Analogs

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Popular Name: 1-acetyl-N-[[4-(difluoromethoxy)-3-methoxy-phenyl]methyl]piperidine-4-carboxamide 1-acetyl-N-[[4-(difluoromethoxy)…

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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	5.09	-18.27	1	6	0	68	356.369	6	↓ MOL2 SDF SMILES Flexibase

23923573

Analogs

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Popular Name: N-[[4-(difluoromethoxy)-3-methoxy-phenyl]methyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide N-[[4-(difluoromethoxy)-3-methox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	6.59	-20.76	1	6	0	68	398.45	7	↓ MOL2 SDF SMILES Flexibase

23924788

Analogs

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Popular Name: 1-ethylsulfonyl-N-[(1S)-1-(2-methoxy-5-methyl-phenyl)ethyl]piperidine-4-carboxamide 1-ethylsulfonyl-N-[(1S)-1-(2-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	5.13	-20.83	1	6	0	76	368.499	6	↓ MOL2 SDF SMILES Flexibase

23924791

Analogs

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Popular Name: 1-ethylsulfonyl-N-[(1R)-1-(2-methoxy-5-methyl-phenyl)ethyl]piperidine-4-carboxamide 1-ethylsulfonyl-N-[(1R)-1-(2-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	5.12	-20.41	1	6	0	76	368.499	6	↓ MOL2 SDF SMILES Flexibase

13669979

Analogs

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Popular Name: 1-(dimethylsulfamoyl)-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide 1-(dimethylsulfamoyl)-N-[(4-etho…

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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)	1.43	3.9	-13.76	1	7	0	79	369.487	7	↓ MOL2 SDF SMILES Flexibase

68882162

Analogs

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Popular Name: 1-(4-cyanobutylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide 1-(4-cyanobutylsulfonyl)-N-[(4-f…

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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)	1.39	6.38	-23.34	1	6	0	90	381.473	8	↓ MOL2 SDF SMILES Flexibase

57994880

Analogs

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Popular Name: 1-(2,2-dimethylpropanoyl)-N-[(1R)-1-(2-methoxy-5-methyl-phenyl)ethyl]piperidine-4-carboxamide 1-(2,2-dimethylpropanoyl)-N-[(1R…

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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)	3.64	7.97	-14.79	1	5	0	59	360.498	5	↓ MOL2 SDF SMILES Flexibase

57994882

Analogs

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Popular Name: 1-(2,2-dimethylpropanoyl)-N-[(1S)-1-(2-methoxy-5-methyl-phenyl)ethyl]piperidine-4-carboxamide 1-(2,2-dimethylpropanoyl)-N-[(1S…

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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)	3.64	8.02	-18.5	1	5	0	59	360.498	5	↓ MOL2 SDF SMILES Flexibase

57996807

Analogs

39745261

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,2-dimethylpropanoyl)-N-[(2-methoxy-5-methyl-phenyl)methyl]-N-methyl-piperidine-4-carboxamide 1-(2,2-dimethylpropanoyl)-N-[(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)	3.32	10.27	-16.18	0	5	0	50	360.498	5	↓ MOL2 SDF SMILES Flexibase

57997644

Analogs

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Popular Name: N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide N-[(1S)-1-(2,5-dimethoxyphenyl)e…

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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)	3.24	6.63	-17.85	1	6	0	68	376.497	6	↓ MOL2 SDF SMILES Flexibase

57997645

Analogs

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Popular Name: N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide N-[(1R)-1-(2,5-dimethoxyphenyl)e…

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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)	3.24	6.58	-17.51	1	6	0	68	376.497	6	↓ MOL2 SDF SMILES Flexibase

58004889

Analogs

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Popular Name: N-[[2-(dimethylaminomethyl)phenyl]methyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide N-[[2-(dimethylaminomethyl)pheny…

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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)	2.40	9.25	-42.66	2	5	1	54	360.522	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	7.14	-12.33	1	5	0	53	359.514	6	↓ MOL2 SDF SMILES Flexibase

58005601

Analogs

25270770
25270774

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,2-dimethylpropanoyl)-N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]piperidine-4-carboxamide 1-(2,2-dimethylpropanoyl)-N-[(1S…

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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	7.27	-20.26	1	5	0	59	364.461	5	↓ MOL2 SDF SMILES Flexibase

58005604

Analogs

25270770
25270774

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,2-dimethylpropanoyl)-N-[(1R)-1-(3-fluoro-4-methoxy-phenyl)ethyl]piperidine-4-carboxamide 1-(2,2-dimethylpropanoyl)-N-[(1R…

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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	7.28	-17.05	1	5	0	59	364.461	5	↓ MOL2 SDF SMILES Flexibase

58311487

Analogs

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Popular Name: N4-[(1R)-1-(3-ethoxyphenyl)ethyl]-N1,N1-dimethyl-piperidine-1,4-dicarboxamide N4-[(1R)-1-(3-ethoxyphenyl)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)	2.09	7.03	-20.19	1	6	0	62	347.459	5	↓ MOL2 SDF SMILES Flexibase

58311491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4-[(1S)-1-(3-ethoxyphenyl)ethyl]-N1,N1-dimethyl-piperidine-1,4-dicarboxamide N4-[(1S)-1-(3-ethoxyphenyl)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)	2.09	7.19	-18.36	1	6	0	62	347.459	5	↓ MOL2 SDF SMILES Flexibase

58324370

Analogs

27908097

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-1-(2,2-dimethylpropanoyl)-N-ethyl-piperidine-4-carboxamide N-[(3,4-dimethoxyphenyl)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	9.1	-19.99	0	6	0	59	390.524	7	↓ MOL2 SDF SMILES Flexibase

58342810

Analogs

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Popular Name: N-[(3-fluoro-4-methyl-phenyl)methyl]-1-[(Z)-2-methylpent-2-enoyl]piperidine-4-carboxamide N-[(3-fluoro-4-methyl-phenyl)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)	3.43	9	-13.29	1	4	0	49	346.446	5	↓ MOL2 SDF SMILES Flexibase

58344245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)piperidine-4-carboxamide N-[(4-fluorophenyl)methyl]-1-(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)	1.42	4.84	-45.49	3	4	1	54	295.378	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	2.6	-9.96	2	4	0	53	294.37	6	↓ MOL2 SDF SMILES Flexibase

60476370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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	9.23	-13.89	1	6	0	68	390.524	7	↓ MOL2 SDF SMILES Flexibase

52397264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-acetyl-N-[[2-(diethylaminomethyl)phenyl]methyl]piperidine-4-carboxamide 1-acetyl-N-[[2-(diethylaminometh…

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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)	1.49	9.09	-47.43	2	5	1	54	346.495	7	↓ MOL2 SDF SMILES Flexibase

52473275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide N-[(3-bromophenyl)methyl]-1-(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)	3.33	6.26	-8.87	1	3	0	32	379.22	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	8.36	-46.42	2	3	1	34	380.228	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	5.62	-47.52	2	3	1	37	380.228	5	↓ MOL2 SDF SMILES Flexibase

14252711

Analogs

25286134

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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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)	2.62	6.91	-11.86	1	5	0	59	344.333	6	↓ MOL2 SDF SMILES Flexibase

2804285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-mesyl-N-[(1R)-1-[4-[(1R)-1-methylpropyl]phenyl]propyl]isonipecotamide 1-mesyl-N-[(1R)-1-[4-[(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)	3.01	-3.56	-13.22	1	5	0	66	380.554	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15880
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 = 15880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=15880&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', {
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