ZINC 12

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ZINC Item

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69236921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-aminophenoxy)-3-[cyclopropylmethyl(ethyl)amino]propan-2-ol (2S)-1-(3-aminophenoxy)-3-[cyclo…

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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)	1.68	4.81	-38.32	4	4	1	60	265.377	8	↓ MOL2 SDF SMILES Flexibase

69236922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(3-aminophenoxy)-3-[cyclopropylmethyl(ethyl)amino]propan-2-ol (2R)-1-(3-aminophenoxy)-3-[cyclo…

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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)	1.68	4.63	-37.97	4	4	1	60	265.377	8	↓ MOL2 SDF SMILES Flexibase

69236964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-aminophenoxy)-3-[cyclopropylmethyl(ethyl)amino]propan-2-ol (2S)-1-(4-aminophenoxy)-3-[cyclo…

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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)	1.70	4.8	-37.95	4	4	1	60	265.377	8	↓ MOL2 SDF SMILES Flexibase

69236965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-aminophenoxy)-3-[cyclopropylmethyl(ethyl)amino]propan-2-ol (2R)-1-(4-aminophenoxy)-3-[cyclo…

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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)	1.70	4.62	-37.57	4	4	1	60	265.377	8	↓ MOL2 SDF SMILES Flexibase

69236967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2-aminophenoxy)-3-[cyclopropylmethyl(ethyl)amino]propan-2-ol (2S)-1-(2-aminophenoxy)-3-[cyclo…

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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)	2.06	4.93	-37.91	4	4	1	60	265.377	8	↓ MOL2 SDF SMILES Flexibase

69236968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(2-aminophenoxy)-3-[cyclopropylmethyl(ethyl)amino]propan-2-ol (2R)-1-(2-aminophenoxy)-3-[cyclo…

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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)	2.06	4.75	-37.48	4	4	1	60	265.377	8	↓ MOL2 SDF SMILES Flexibase

69237027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]aniline 3-[3-[cyclopropylmethyl(ethyl)am…

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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)	2.59	7.63	-36.41	3	3	1	40	249.378	8	↓ MOL2 SDF SMILES Flexibase

69237084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[cyclopropylmethyl(ethyl)amino]propoxy]aniline 2-[3-[cyclopropylmethyl(ethyl)am…

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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)	2.98	7.76	-36.22	3	3	1	40	249.378	8	↓ MOL2 SDF SMILES Flexibase

69237085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]aniline 4-[3-[cyclopropylmethyl(ethyl)am…

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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	7.63	-36	3	3	1	40	249.378	8	↓ MOL2 SDF SMILES Flexibase

69237249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(aminomethyl)phenoxy]-N-(cyclopropylmethyl)-N-ethyl-propan-1-amine 3-[4-(aminomethyl)phenoxy]-N-(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)	2.73	7.8	-88.25	4	3	2	41	264.413	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	7.39	-36.13	3	3	1	40	263.405	9	↓ MOL2 SDF SMILES Flexibase

69237252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-(aminomethyl)phenoxy]-3-[cyclopropylmethyl(ethyl)amino]propan-2-ol (2S)-1-[4-(aminomethyl)phenoxy]-…

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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)	1.81	4.97	-90.52	5	4	2	62	280.412	9	↓ MOL2 SDF SMILES Flexibase

69237253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-(aminomethyl)phenoxy]-3-[cyclopropylmethyl(ethyl)amino]propan-2-ol (2R)-1-[4-(aminomethyl)phenoxy]-…

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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)	1.81	4.79	-90.36	5	4	2	62	280.412	9	↓ MOL2 SDF SMILES Flexibase

69237267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-(aminomethyl)phenoxy]-3-[cyclopropylmethyl(ethyl)amino]propan-2-ol (2S)-1-[2-(aminomethyl)phenoxy]-…

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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)	1.76	5.02	-93.7	5	4	2	62	280.412	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.6	-37.41	4	4	1	60	279.404	9	↓ MOL2 SDF SMILES Flexibase

69237268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-(aminomethyl)phenoxy]-3-[cyclopropylmethyl(ethyl)amino]propan-2-ol (2R)-1-[2-(aminomethyl)phenoxy]-…

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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)	1.76	4.84	-91.9	5	4	2	62	280.412	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.43	-37.09	4	4	1	60	279.404	9	↓ MOL2 SDF SMILES Flexibase

69237269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(aminomethyl)phenoxy]-3-[cyclopropylmethyl(ethyl)amino]propan-2-ol (2S)-1-[3-(aminomethyl)phenoxy]-…

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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	4.97	-88.73	5	4	2	62	280.412	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	4.57	-38.65	4	4	1	60	279.404	9	↓ MOL2 SDF SMILES Flexibase

69237270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(aminomethyl)phenoxy]-3-[cyclopropylmethyl(ethyl)amino]propan-2-ol (2R)-1-[3-(aminomethyl)phenoxy]-…

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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	4.79	-88.59	5	4	2	62	280.412	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	4.39	-38.29	4	4	1	60	279.404	9	↓ MOL2 SDF SMILES Flexibase

69237285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(aminomethyl)phenoxy]-N-(cyclopropylmethyl)-N-ethyl-propan-1-amine 3-[2-(aminomethyl)phenoxy]-N-(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)	2.68	7.86	-93.22	4	3	2	41	264.413	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.43	-35.51	3	3	1	40	263.405	9	↓ MOL2 SDF SMILES Flexibase

69237287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(aminomethyl)phenoxy]-N-(cyclopropylmethyl)-N-ethyl-propan-1-amine 3-[3-(aminomethyl)phenoxy]-N-(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)	2.70	7.8	-87.59	4	3	2	41	264.413	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	7.39	-36.69	3	3	1	40	263.405	9	↓ MOL2 SDF SMILES Flexibase

69238135

Analogs

42256102
42256106

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-3-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-propoxy]benzonitrile 4-[(2S)-3-[cyclopropylmethyl(eth…

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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	7.34	-44.41	2	4	1	58	275.372	8	↓ MOL2 SDF SMILES Flexibase

69238136

Analogs

42256102
42256106

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-3-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-propoxy]benzonitrile 4-[(2R)-3-[cyclopropylmethyl(eth…

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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	7.16	-44.04	2	4	1	58	275.372	8	↓ MOL2 SDF SMILES Flexibase

69238141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile 4-[3-[cyclopropylmethyl(ethyl)am…

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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)	3.30	10.16	-42.17	1	3	1	37	259.373	8	↓ MOL2 SDF SMILES Flexibase

69238156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-3-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-propoxy]benzonitrile 3-[(2S)-3-[cyclopropylmethyl(eth…

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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	7.33	-44.55	2	4	1	58	275.372	8	↓ MOL2 SDF SMILES Flexibase

69238157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-3-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-propoxy]benzonitrile 3-[(2R)-3-[cyclopropylmethyl(eth…

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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	7.15	-44.18	2	4	1	58	275.372	8	↓ MOL2 SDF SMILES Flexibase

69238180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-3-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-propoxy]benzonitrile 2-[(2S)-3-[cyclopropylmethyl(eth…

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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)	2.33	7.35	-44.2	2	4	1	58	275.372	8	↓ MOL2 SDF SMILES Flexibase

69238181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-3-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-propoxy]benzonitrile 2-[(2R)-3-[cyclopropylmethyl(eth…

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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)	2.33	7.18	-43.94	2	4	1	58	275.372	8	↓ MOL2 SDF SMILES Flexibase

69238182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile 3-[3-[cyclopropylmethyl(ethyl)am…

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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)	3.27	10.15	-41.98	1	3	1	37	259.373	8	↓ MOL2 SDF SMILES Flexibase

69238192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile 2-[3-[cyclopropylmethyl(ethyl)am…

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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)	3.25	10.19	-41.09	1	3	1	37	259.373	8	↓ MOL2 SDF SMILES Flexibase

69238211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzenecarbothioamide 4-[3-[cyclopropylmethyl(ethyl)am…

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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	9	-47.23	3	3	1	40	293.456	9	↓ MOL2 SDF SMILES Flexibase

69238212

Analogs

42583372

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzenecarbothioamide 2-[3-[cyclopropylmethyl(ethyl)am…

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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	9.32	-39.29	3	3	1	40	293.456	9	↓ MOL2 SDF SMILES Flexibase

69238213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-3-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-propoxy]benzenecarbothioamide 4-[(2S)-3-[cyclopropylmethyl(eth…

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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	6.17	-49.09	4	4	1	60	309.455	9	↓ MOL2 SDF SMILES Flexibase

69238214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-3-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-propoxy]benzenecarbothioamide 4-[(2R)-3-[cyclopropylmethyl(eth…

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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	6	-48.51	4	4	1	60	309.455	9	↓ MOL2 SDF SMILES Flexibase

69238225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-3-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-propoxy]benzenecarbothioamide 2-[(2S)-3-[cyclopropylmethyl(eth…

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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	6.47	-41.9	4	4	1	60	309.455	9	↓ MOL2 SDF SMILES Flexibase

69238226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-3-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-propoxy]benzenecarbothioamide 2-[(2R)-3-[cyclopropylmethyl(eth…

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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	6.29	-41.8	4	4	1	60	309.455	9	↓ MOL2 SDF SMILES Flexibase

69238231

Analogs

42583378

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzenecarbothioamide 3-[3-[cyclopropylmethyl(ethyl)am…

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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	8.98	-47.9	3	3	1	40	293.456	9	↓ MOL2 SDF SMILES Flexibase

69238238

Analogs

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Popular Name: 3-[(2S)-3-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-propoxy]benzenecarbothioamide 3-[(2S)-3-[cyclopropylmethyl(eth…

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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	6.16	-50.84	4	4	1	60	309.455	9	↓ MOL2 SDF SMILES Flexibase

69238239

Analogs

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Popular Name: 3-[(2R)-3-[cyclopropylmethyl(ethyl)amino]-2-hydroxy-propoxy]benzenecarbothioamide 3-[(2R)-3-[cyclopropylmethyl(eth…

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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	5.98	-50.4	4	4	1	60	309.455	9	↓ MOL2 SDF SMILES Flexibase

69264704

Analogs

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Popular Name: 2-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzoic 2-[3-[cyclopropylmethyl(ethyl)am…

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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	11.08	-69.24	1	4	0	54	277.364	9	↓ MOL2 SDF SMILES Flexibase

69264705

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzoic 3-[3-[cyclopropylmethyl(ethyl)am…

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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	10.32	-75.17	1	4	0	54	277.364	9	↓ MOL2 SDF SMILES Flexibase

69264739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzoic 4-[3-[cyclopropylmethyl(ethyl)am…

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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)	3.45	10.33	-73.29	1	4	0	54	277.364	9	↓ MOL2 SDF SMILES Flexibase

42253467

Analogs

42253471
70940002
70940003

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-3-[cyclopropylmethyl(isopropyl)amino]-2-hydroxy-propoxy]benzonitrile 4-[(2S)-3-[cyclopropylmethyl(iso…

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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)	2.68	7.13	-43.94	2	4	1	58	289.399	8	↓ MOL2 SDF SMILES Flexibase

42253471

Analogs

70940002
70940003
42253467

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-3-[cyclopropylmethyl(isopropyl)amino]-2-hydroxy-propoxy]benzonitrile 4-[(2R)-3-[cyclopropylmethyl(iso…

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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)	2.68	7.2	-43.56	2	4	1	58	289.399	8	↓ MOL2 SDF SMILES Flexibase

42253491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[cyclopropylmethyl(isopropyl)amino]propoxy]benzonitrile 4-[3-[cyclopropylmethyl(isopropy…

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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	10.34	-41.31	1	3	1	37	273.4	8	↓ MOL2 SDF SMILES Flexibase

42256102

Analogs

42256106
69238135
69238136
37873348
37873349

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-3-[cyclopropylmethyl(propyl)amino]-2-hydroxy-propoxy]benzonitrile 4-[(2S)-3-[cyclopropylmethyl(pro…

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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	8.12	-44.35	2	4	1	58	289.399	9	↓ MOL2 SDF SMILES Flexibase

42256106

Analogs

69238135
69238136
37873348
37873349
42256102

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-3-[cyclopropylmethyl(propyl)amino]-2-hydroxy-propoxy]benzonitrile 4-[(2R)-3-[cyclopropylmethyl(pro…

Find On: PubMed — Wikipedia — Google

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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	7.87	-45.15	2	4	1	58	289.399	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

SQL Query Was

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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', {
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