ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20001304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-chloro-5-(trifluoromethyl)phenyl]amino]-N-(cyclopropylmethyl)acetamide 2-[[2-chloro-5-(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)	3.77	5.85	-8.75	2	3	0	41	306.715	6	↓ MOL2 SDF SMILES Flexibase

36157769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-cyano-3-fluoro-anilino)-N-(cyclopropylmethyl)acetamide 2-(2-cyano-3-fluoro-anilino)-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)	2.10	4.59	-16.9	2	4	0	65	247.273	5	↓ MOL2 SDF SMILES Flexibase

36335528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[4-(dimethylamino)anilino]acetamide N-(cyclopropylmethyl)-2-[4-(dime…

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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)	2.38	4.57	-8.35	2	4	0	44	247.342	6	↓ MOL2 SDF SMILES Flexibase

36638381

Analogs

36638382

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyano-1-cyclopropyl-ethyl]-2-(2-isopropylanilino)acetamide N-[(1R)-1-cyano-1-cyclopropyl-et…

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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)	3.48	6.67	-13.18	2	4	0	65	285.391	6	↓ MOL2 SDF SMILES Flexibase

36638382

Analogs

36638381

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyano-1-cyclopropyl-ethyl]-2-(2-isopropylanilino)acetamide N-[(1S)-1-cyano-1-cyclopropyl-et…

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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)	3.48	6.76	-12.57	2	4	0	65	285.391	6	↓ MOL2 SDF SMILES Flexibase

36874895

Analogs

36874896

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chloroanilino)-N-[(1S)-1-cyano-1-cyclopropyl-ethyl]acetamide 2-(3-chloroanilino)-N-[(1S)-1-cy…

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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)	3.15	5.23	-14.12	2	4	0	65	277.755	5	↓ MOL2 SDF SMILES Flexibase

36874896

Analogs

36874895

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chloroanilino)-N-[(1R)-1-cyano-1-cyclopropyl-ethyl]acetamide 2-(3-chloroanilino)-N-[(1R)-1-cy…

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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)	3.15	5.14	-14.82	2	4	0	65	277.755	5	↓ MOL2 SDF SMILES Flexibase

36874940

Analogs

36874941

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-acetylanilino)-N-[(1R)-1-cyano-1-cyclopropyl-ethyl]acetamide 2-(2-acetylanilino)-N-[(1R)-1-cy…

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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)	2.34	5.42	-20.45	2	5	0	82	285.347	6	↓ MOL2 SDF SMILES Flexibase

36874941

Analogs

36874940

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-acetylanilino)-N-[(1S)-1-cyano-1-cyclopropyl-ethyl]acetamide 2-(2-acetylanilino)-N-[(1S)-1-cy…

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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)	2.34	5.51	-19.89	2	5	0	82	285.347	6	↓ MOL2 SDF SMILES Flexibase

37101658

Analogs

37101660
22812152
22812158

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyano-1-cyclopropyl-ethyl]-2-[2-(difluoromethoxy)anilino]acetamide N-[(1S)-1-cyano-1-cyclopropyl-et…

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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	4.4	-16.8	2	5	0	74	309.316	7	↓ MOL2 SDF SMILES Flexibase

37101660

Analogs

37101658
22812152
22812158

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyano-1-cyclopropyl-ethyl]-2-[2-(difluoromethoxy)anilino]acetamide N-[(1R)-1-cyano-1-cyclopropyl-et…

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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	4.31	-17.55	2	5	0	74	309.316	7	↓ MOL2 SDF SMILES Flexibase

58307181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-chloro-2-(2-ethoxyethoxy)anilino]-N-[(1S)-1-cyclopropylethyl]acetamide 2-[3-chloro-2-(2-ethoxyethoxy)an…

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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)	3.51	6	-11.8	2	5	0	60	340.851	10	↓ MOL2 SDF SMILES Flexibase

58307183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-chloro-2-(2-ethoxyethoxy)anilino]-N-[(1R)-1-cyclopropylethyl]acetamide 2-[3-chloro-2-(2-ethoxyethoxy)an…

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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)	3.51	6.12	-12.02	2	5	0	60	340.851	10	↓ MOL2 SDF SMILES Flexibase

58311483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-chloro-5-methoxy-anilino)-N-[(1S)-1-cyano-1-cyclopropyl-ethyl]acetamide 2-(2-chloro-5-methoxy-anilino)-N…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	4.59	-14.4	2	5	0	74	307.781	6	↓ MOL2 SDF SMILES Flexibase

58311485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-chloro-5-methoxy-anilino)-N-[(1R)-1-cyano-1-cyclopropyl-ethyl]acetamide 2-(2-chloro-5-methoxy-anilino)-N…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	4.5	-15.08	2	5	0	74	307.781	6	↓ MOL2 SDF SMILES Flexibase

62656837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[2-fluoro-5-(trifluoromethyl)anilino]acetamide N-(cyclopropylmethyl)-2-[2-fluor…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	5.25	-8.2	2	3	0	41	290.26	6	↓ MOL2 SDF SMILES Flexibase

62832225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[[2-(cyclopropylmethylamino)-2-oxo-ethyl]-methyl-amino]benzoic 5-amino-2-[[2-(cyclopropylmethyl…

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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)	1.61	5.52	-49.57	3	6	-1	98	276.316	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	5.06	-44.6	4	6	0	100	277.324	6	↓ MOL2 SDF SMILES Flexibase

62833569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[[2-(cyclopropylmethylamino)-2-oxo-ethyl]-methyl-amino]benzoic 3-amino-4-[[2-(cyclopropylmethyl…

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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)	1.84	5.38	-56.49	3	6	-1	98	276.316	6	↓ MOL2 SDF SMILES Flexibase

62834919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-amino-N-[2-(cyclopropylmethylamino)-2-oxo-ethyl]anilino)acetic 2-(2-amino-N-[2-(cyclopropylmeth…

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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)	0.28	6.09	-47.7	3	6	-1	98	276.316	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.28	5.8	-39.52	4	6	0	100	277.324	7	↓ MOL2 SDF SMILES Flexibase

62835175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-amino-N-[2-(cyclopropylmethylamino)-2-oxo-ethyl]anilino)propanoic 3-(2-amino-N-[2-(cyclopropylmeth…

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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	6.46	-51.4	3	6	-1	98	290.343	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	6.36	-66.84	4	6	0	100	291.351	8	↓ MOL2 SDF SMILES Flexibase

62835408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[[2-(cyclopropylmethylamino)-2-oxo-ethyl]-ethyl-amino]benzoic 3-amino-4-[[2-(cyclopropylmethyl…

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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)	2.21	6.36	-56.85	3	6	-1	98	290.343	7	↓ MOL2 SDF SMILES Flexibase

69238256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-anilino-N-(cyclopropylmethyl)-N-ethyl-acetamide 2-anilino-N-(cyclopropylmethyl)-…

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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	7.14	-7.42	1	3	0	32	232.327	6	↓ MOL2 SDF SMILES Flexibase

62996297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[4-(diethylamino)anilino]acetamide N-(cyclopropylmethyl)-2-[4-(diet…

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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	6.53	-20.37	3	4	0	46	276.404	8	↓ MOL2 SDF SMILES Flexibase

69704040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyano-1-cyclopropyl-ethyl]-2-[2-[(2R)-2-cyanopropyl]sulfanylanilino]acetamide N-[(1R)-1-cyano-1-cyclopropyl-et…

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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)	3.41	7.64	-17.51	2	5	0	89	342.468	8	↓ MOL2 SDF SMILES Flexibase

69704042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyano-1-cyclopropyl-ethyl]-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide N-[(1R)-1-cyano-1-cyclopropyl-et…

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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)	3.41	7.64	-17.53	2	5	0	89	342.468	8	↓ MOL2 SDF SMILES Flexibase

69704043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyano-1-cyclopropyl-ethyl]-2-[2-[(2R)-2-cyanopropyl]sulfanylanilino]acetamide N-[(1S)-1-cyano-1-cyclopropyl-et…

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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)	3.41	7.72	-16.81	2	5	0	89	342.468	8	↓ MOL2 SDF SMILES Flexibase

69704045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyano-1-cyclopropyl-ethyl]-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide N-[(1S)-1-cyano-1-cyclopropyl-et…

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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)	3.41	7.72	-16.8	2	5	0	89	342.468	8	↓ MOL2 SDF SMILES Flexibase

65523404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-(N-[(2S)-2-hydroxybutyl]anilino)acetamide N-(cyclopropylmethyl)-2-(N-[(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)	2.75	5.56	-10	2	4	0	53	276.38	8	↓ MOL2 SDF SMILES Flexibase

65523406

Analogs

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Popular Name: N-(cyclopropylmethyl)-2-(N-[(2R)-2-hydroxybutyl]anilino)acetamide N-(cyclopropylmethyl)-2-(N-[(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)	2.75	5.43	-9.95	2	4	0	53	276.38	8	↓ MOL2 SDF SMILES Flexibase

37114740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(3-aminopropyl)anilino]-N-(cyclopropylmethyl)acetamide 2-[N-(3-aminopropyl)anilino]-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)	1.59	5.15	-52.25	4	4	1	60	262.377	8	↓ MOL2 SDF SMILES Flexibase

49249593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-cyanoanilino)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]acetamide 2-(4-cyanoanilino)-N-[[(1S,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)	2.64	5.17	-10.66	2	4	0	65	243.31	5	↓ MOL2 SDF SMILES Flexibase

49249594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-cyanoanilino)-N-[[(1S,2S)-2-methylcyclopropyl]methyl]acetamide 2-(4-cyanoanilino)-N-[[(1S,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)	2.64	5.23	-10.61	2	4	0	65	243.31	5	↓ MOL2 SDF SMILES Flexibase

49249596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-cyanoanilino)-N-[[(1R,2R)-2-methylcyclopropyl]methyl]acetamide 2-(4-cyanoanilino)-N-[[(1R,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)	2.64	5.23	-10.62	2	4	0	65	243.31	5	↓ MOL2 SDF SMILES Flexibase

49249598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-cyanoanilino)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]acetamide 2-(4-cyanoanilino)-N-[[(1R,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)	2.64	5.16	-10.64	2	4	0	65	243.31	5	↓ MOL2 SDF SMILES Flexibase

49322834

Analogs

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Popular Name: 2-(3-chloro-2-ethoxy-anilino)-N-[(1S)-1-cyclopropylethyl]acetamide 2-(3-chloro-2-ethoxy-anilino)-N-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	5.79	-10.03	2	4	0	50	296.798	7	↓ MOL2 SDF SMILES Flexibase

49322837

Analogs

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Popular Name: 2-(3-chloro-2-ethoxy-anilino)-N-[(1R)-1-cyclopropylethyl]acetamide 2-(3-chloro-2-ethoxy-anilino)-N-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	5.91	-10.32	2	4	0	50	296.798	7	↓ MOL2 SDF SMILES Flexibase

49333046

Analogs

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Popular Name: N-(cyclopropylmethyl)-2-(N,2,5-trimethylanilino)acetamide N-(cyclopropylmethyl)-2-(N,2,5-t…

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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)	3.34	8.18	-8.58	1	3	0	32	246.354	5	↓ MOL2 SDF SMILES Flexibase

49333469

Analogs

36752116

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Popular Name: 2-(4-bromo-2-fluoro-N-methyl-anilino)-N-(cyclopropylmethyl)acetamide 2-(4-bromo-2-fluoro-N-methyl-ani…

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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	7.16	-10.51	1	3	0	32	315.186	5	↓ MOL2 SDF SMILES Flexibase

37250800

Analogs

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Popular Name: N-(cyclopropylmethyl)-2-(4-propylanilino)acetamide N-(cyclopropylmethyl)-2-(4-propy…

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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	6.36	-7.1	2	3	0	41	246.354	7	↓ MOL2 SDF SMILES Flexibase

37287194

Analogs

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Popular Name: 2-(4-butylanilino)-N-(cyclopropylmethyl)acetamide 2-(4-butylanilino)-N-(cyclopropy…

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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)	4.14	7.14	-7.06	2	3	0	41	260.381	8	↓ MOL2 SDF SMILES Flexibase

37290720

Analogs

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Popular Name: N-(cyclopropylmethyl)-2-(3-fluoro-4-methoxy-anilino)acetamide N-(cyclopropylmethyl)-2-(3-fluor…

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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)	2.42	3.5	-9.57	2	4	0	50	252.289	6	↓ MOL2 SDF SMILES Flexibase

37297672

Analogs

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Popular Name: 2-[N-(3-aminopropyl)-4-methyl-anilino]-N-(cyclopropylmethyl)acetamide 2-[N-(3-aminopropyl)-4-methyl-an…

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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)	2.04	5.83	-52.23	4	4	1	60	276.404	8	↓ MOL2 SDF SMILES Flexibase

37297759

Analogs

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Popular Name: 2-[N-(3-aminopropyl)-3-methyl-anilino]-N-(cyclopropylmethyl)acetamide 2-[N-(3-aminopropyl)-3-methyl-an…

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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)	2.02	5.82	-52.23	4	4	1	60	276.404	8	↓ MOL2 SDF SMILES Flexibase

37297850

Analogs

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Popular Name: 2-[N-(3-aminopropyl)-2-methyl-anilino]-N-(cyclopropylmethyl)acetamide 2-[N-(3-aminopropyl)-2-methyl-an…

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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)	1.99	6.32	-52.47	4	4	1	60	276.404	8	↓ MOL2 SDF SMILES Flexibase

37298410

Analogs

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Popular Name: 2-[N-(3-aminopropyl)-3-fluoro-anilino]-N-(cyclopropylmethyl)acetamide 2-[N-(3-aminopropyl)-3-fluoro-an…

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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)	1.73	5.22	-52.9	4	4	1	60	280.367	8	↓ MOL2 SDF SMILES Flexibase

37298495

Analogs

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Popular Name: 2-[N-(3-aminopropyl)-2-fluoro-anilino]-N-(cyclopropylmethyl)acetamide 2-[N-(3-aminopropyl)-2-fluoro-an…

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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)	1.71	5.55	-46.34	4	4	1	60	280.367	8	↓ MOL2 SDF SMILES Flexibase

37298583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(3-aminopropyl)-4-methoxy-anilino]-N-(cyclopropylmethyl)acetamide 2-[N-(3-aminopropyl)-4-methoxy-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)	1.65	4.44	-53.97	4	5	1	69	292.403	9	↓ MOL2 SDF SMILES Flexibase

37298648

Analogs

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Popular Name: 2-[N-(3-aminopropyl)-3-methoxy-anilino]-N-(cyclopropylmethyl)acetamide 2-[N-(3-aminopropyl)-3-methoxy-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)	1.63	4.45	-54.53	4	5	1	69	292.403	9	↓ MOL2 SDF SMILES Flexibase

37298712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(3-aminopropyl)-2-methoxy-anilino]-N-(cyclopropylmethyl)acetamide 2-[N-(3-aminopropyl)-2-methoxy-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)	1.60	5.01	-48.35	4	5	1	69	292.403	9	↓ MOL2 SDF SMILES Flexibase

49392195

Analogs

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Popular Name: N-[(1S)-1-cyano-1-cyclopropyl-ethyl]-2-(2,3-difluoroanilino)acetamide N-[(1S)-1-cyano-1-cyclopropyl-et…

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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)	2.72	4.85	-19.16	2	4	0	65	279.29	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28750
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 = 28750 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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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