ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

6729322

Analogs

36792436
36792437
37139093
42177105

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxybenzyl)-N-cyclohexylamine N-(5-chloro-2-methoxybenzyl)-N-c…

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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)	4.06	-0.31	-35.6	2	2	1	25	254.781	4	↓ MOL2 SDF SMILES Flexibase

35016548

Analogs

35016550
37119027
37119029
37119046
35016355

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]-4-propyl-cyclohexanamine N-[(1R)-1-(4-fluorophenyl)-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)	5.89	11.58	-39.35	2	1	1	17	292.462	6	↓ MOL2 SDF SMILES Flexibase

35016550

Analogs

37119027
37119029
37119046
35016355
35016357

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-fluorophenyl)-2-methyl-propyl]-4-propyl-cyclohexanamine N-[(1S)-1-(4-fluorophenyl)-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)	5.89	11.88	-37.18	2	1	1	17	292.462	6	↓ MOL2 SDF SMILES Flexibase

35016556

Analogs

35016558
35016560
35016562
35016620
35016622

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]-2-methyl-cyclohexanamine (1S,2R)-N-[(1R)-1-(4-fluoropheny…

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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)	5.11	10	-38.73	2	1	1	17	264.408	4	↓ MOL2 SDF SMILES Flexibase

35016558

Analogs

35016560
35016562
35016620
35016622
35016624

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]-2-methyl-cyclohexanamine (1S,2S)-N-[(1R)-1-(4-fluoropheny…

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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)	5.11	10.19	-38.28	2	1	1	17	264.408	4	↓ MOL2 SDF SMILES Flexibase

35016560

Analogs

35016562
35016620
35016622
35016624
37119061

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]-2-methyl-cyclohexanamine (1R,2R)-N-[(1R)-1-(4-fluoropheny…

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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)	5.11	9.87	-38.26	2	1	1	17	264.408	4	↓ MOL2 SDF SMILES Flexibase

35016562

Analogs

35016620
35016622
35016624
37119061
37119062

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]-2-methyl-cyclohexanamine (1R,2S)-N-[(1R)-1-(4-fluoropheny…

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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)	5.11	9.72	-39.23	2	1	1	17	264.408	4	↓ MOL2 SDF SMILES Flexibase

35016588

Analogs

35016590
35016592
35016594
37119067
35016323

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]-3-methyl-cyclohexanamine (1S,3R)-N-[(1R)-1-(4-fluoropheny…

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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)	4.88	10.2	-39.07	2	1	1	17	264.408	4	↓ MOL2 SDF SMILES Flexibase

35016590

Analogs

35016592
35016594
37119067
35016323
35016325

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]-3-methyl-cyclohexanamine (1S,3S)-N-[(1R)-1-(4-fluoropheny…

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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)	4.88	9.98	-38.91	2	1	1	17	264.408	4	↓ MOL2 SDF SMILES Flexibase

35016592

Analogs

35016594
35016323
35016325
35016327
35016329

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]-3-methyl-cyclohexanamine (1R,3R)-N-[(1R)-1-(4-fluoropheny…

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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)	4.88	9.78	-39.22	2	1	1	17	264.408	4	↓ MOL2 SDF SMILES Flexibase

35016594

Analogs

37119067
35016323
35016325
35016327
35016329

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]-3-methyl-cyclohexanamine (1R,3S)-N-[(1R)-1-(4-fluoropheny…

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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)	4.88	10	-39.49	2	1	1	17	264.408	4	↓ MOL2 SDF SMILES Flexibase

35016620

Analogs

35016622
35016624
37119061
37119062
35016556

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]-2,6-dimethyl-cyclohexanamine (2S,6R)-N-[(1R)-1-(4-fluoropheny…

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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)	5.35	10.79	-33.55	2	1	1	17	278.435	4	↓ MOL2 SDF SMILES Flexibase

35016622

Analogs

35016624
37119061
37119062
35016556
35016558

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]-2,6-dimethyl-cyclohexanamine (2S,6S)-N-[(1R)-1-(4-fluoropheny…

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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)	5.35	10.6	-36.83	2	1	1	17	278.435	4	↓ MOL2 SDF SMILES Flexibase

35016624

Analogs

37119061
37119062
35016556
35016558
35016560

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]-2,6-dimethyl-cyclohexanamine (2R,6R)-N-[(1R)-1-(4-fluoropheny…

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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)	5.35	10.2	-37	2	1	1	17	278.435	4	↓ MOL2 SDF SMILES Flexibase

35016667

Analogs

35016669
35016671
35016673
37249279
37249281

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5S)-N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-3,3,5-trimethyl-cyclohexanamine (1S,5S)-N-[(1S)-1-(3-fluoro-4-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)	4.77	9.1	-45.88	2	2	1	26	294.434	4	↓ MOL2 SDF SMILES Flexibase

35016669

Analogs

35016671
35016673
37249279
37249281
37249283

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-3,3,5-trimethyl-cyclohexanamine (1S,5R)-N-[(1S)-1-(3-fluoro-4-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)	4.77	9.05	-45.79	2	2	1	26	294.434	4	↓ MOL2 SDF SMILES Flexibase

35016671

Analogs

35016673
37249279
37249281
37249283
37249285

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-3,3,5-trimethyl-cyclohexanamine (1R,5S)-N-[(1S)-1-(3-fluoro-4-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)	4.77	9.02	-46.02	2	2	1	26	294.434	4	↓ MOL2 SDF SMILES Flexibase

35016673

Analogs

37249279
37249281
37249283
37249285
35016667

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R)-N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-3,3,5-trimethyl-cyclohexanamine (1R,5R)-N-[(1S)-1-(3-fluoro-4-me…

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Activity (Go SEA)

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)	4.77	9.06	-45.88	2	2	1	26	294.434	4	↓ MOL2 SDF SMILES Flexibase

35016716

Analogs

35016718
35016783
35016785
79625679
79625681

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]cyclohexanamine 4-ethyl-N-[(1S)-1-(3-fluoro-4-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)	4.57	8.84	-45.27	2	2	1	26	280.407	5	↓ MOL2 SDF SMILES Flexibase

35016718

Analogs

35016783
35016785
79625679
79625681
19918043

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-[(1R)-1-(3-fluoro-4-methoxy-phenyl)ethyl]cyclohexanamine 4-ethyl-N-[(1R)-1-(3-fluoro-4-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)	4.57	8.87	-45.06	2	2	1	26	280.407	5	↓ MOL2 SDF SMILES Flexibase

35016783

Analogs

35016785
79625679
79625681
19918043
19918045

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-4-propyl-cyclohexanamine N-[(1S)-1-(3-fluoro-4-methoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.13	9.81	-43.27	2	2	1	26	294.434	6	↓ MOL2 SDF SMILES Flexibase

35016785

Analogs

79625679
79625681
19918043
19918045

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-4-propyl-cyclohexanamine N-[(1R)-1-(3-fluoro-4-methoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.13	9.84	-43.85	2	2	1	26	294.434	6	↓ MOL2 SDF SMILES Flexibase

35016826

Analogs

35016828
35016830
37021627
37021628
19945937

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-2,6-dimethyl-cyclohexanamine (2S,6R)-N-[(1S)-1-(3-fluoro-4-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)	4.59	8.71	-41.24	2	2	1	26	280.407	4	↓ MOL2 SDF SMILES Flexibase

35016828

Analogs

35016830
37021627
37021628
35016826
19945937

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-2,6-dimethyl-cyclohexanamine (2S,6S)-N-[(1S)-1-(3-fluoro-4-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)	4.59	8.73	-41.85	2	2	1	26	280.407	4	↓ MOL2 SDF SMILES Flexibase

35016830

Analogs

37021627
37021628
35016826
35016828
19945937

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-2,6-dimethyl-cyclohexanamine (2R,6R)-N-[(1S)-1-(3-fluoro-4-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)	4.59	8.65	-41.68	2	2	1	26	280.407	4	↓ MOL2 SDF SMILES Flexibase

35253211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[(5-bromo-2-propoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1R,3S)-N-[(5-bromo-2-propoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.08	9.96	-35.78	2	2	1	26	341.313	6	↓ MOL2 SDF SMILES Flexibase

35253212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[(5-bromo-2-propoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1S,3S)-N-[(5-bromo-2-propoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.08	9.73	-35.69	2	2	1	26	341.313	6	↓ MOL2 SDF SMILES Flexibase

35253213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-N-[(5-bromo-2-propoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1R,3R)-N-[(5-bromo-2-propoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.08	9.73	-35.59	2	2	1	26	341.313	6	↓ MOL2 SDF SMILES Flexibase

35253215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-N-[(5-bromo-2-propoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1S,3R)-N-[(5-bromo-2-propoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.08	9.96	-35.95	2	2	1	26	341.313	6	↓ MOL2 SDF SMILES Flexibase

35253217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[(3,5-dibromo-2-ethoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1R,3S)-N-[(3,5-dibromo-2-ethoxy…

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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)	5.32	9.9	-39.99	2	2	1	26	406.182	5	↓ MOL2 SDF SMILES Flexibase

35253219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[(3,5-dibromo-2-ethoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1S,3S)-N-[(3,5-dibromo-2-ethoxy…

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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)	5.32	9.66	-39.78	2	2	1	26	406.182	5	↓ MOL2 SDF SMILES Flexibase

35253221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-N-[(3,5-dibromo-2-ethoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1R,3R)-N-[(3,5-dibromo-2-ethoxy…

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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)	5.32	9.68	-39.73	2	2	1	26	406.182	5	↓ MOL2 SDF SMILES Flexibase

35253223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-N-[(3,5-dibromo-2-ethoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1S,3R)-N-[(3,5-dibromo-2-ethoxy…

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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)	5.32	9.88	-40.15	2	2	1	26	406.182	5	↓ MOL2 SDF SMILES Flexibase

35253225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-N-[(3,5-dibromo-2-methoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1S,3R)-N-[(3,5-dibromo-2-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)	4.94	8.91	-40.61	2	2	1	26	392.155	4	↓ MOL2 SDF SMILES Flexibase

35253227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[(3,5-dibromo-2-methoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1S,3S)-N-[(3,5-dibromo-2-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)	4.94	8.68	-40.23	2	2	1	26	392.155	4	↓ MOL2 SDF SMILES Flexibase

35253229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-N-[(3,5-dibromo-2-methoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1R,3R)-N-[(3,5-dibromo-2-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)	4.94	8.68	-40	2	2	1	26	392.155	4	↓ MOL2 SDF SMILES Flexibase

35253231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[(3,5-dibromo-2-methoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1R,3S)-N-[(3,5-dibromo-2-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)	4.94	8.91	-40.16	2	2	1	26	392.155	4	↓ MOL2 SDF SMILES Flexibase

35253232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-N-[(2-bromo-4,5-dimethoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1S,3R)-N-[(2-bromo-4,5-dimethox…

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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)	3.79	8.03	-39.1	2	3	1	35	343.285	5	↓ MOL2 SDF SMILES Flexibase

35253234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[(2-bromo-4,5-dimethoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1S,3S)-N-[(2-bromo-4,5-dimethox…

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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)	3.79	7.8	-38.86	2	3	1	35	343.285	5	↓ MOL2 SDF SMILES Flexibase

35253236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-N-[(2-bromo-4,5-dimethoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1R,3R)-N-[(2-bromo-4,5-dimethox…

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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)	3.79	7.8	-39.33	2	3	1	35	343.285	5	↓ MOL2 SDF SMILES Flexibase

35253237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[(2-bromo-4,5-dimethoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1R,3S)-N-[(2-bromo-4,5-dimethox…

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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)	3.79	8.03	-39.76	2	3	1	35	343.285	5	↓ MOL2 SDF SMILES Flexibase

35253239

Analogs

53113773
53116512
53116513
53116517
53116520

Draw Identity 99% 90% 80% 70%

Popular Name: benzenemethanamine, N-(3-methylcyclohexyl)-2-(1-methylethoxy)- benzenemethanamine, N-(3-methylc…

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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	9.16	-33.81	2	2	1	26	262.417	5	↓ MOL2 SDF SMILES Flexibase

35253240

Analogs

53113773
53116512
53116513
53116517
53116520

Draw Identity 99% 90% 80% 70%

Popular Name: benzenemethanamine, N-(3-methylcyclohexyl)-2-(1-methylethoxy)- benzenemethanamine, N-(3-methylc…

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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	8.94	-33.49	2	2	1	26	262.417	5	↓ MOL2 SDF SMILES Flexibase

35253242

Analogs

53113773
53116512
53116513
53116517
53116520

Draw Identity 99% 90% 80% 70%

Popular Name: benzenemethanamine, N-(3-methylcyclohexyl)-2-(1-methylethoxy)- benzenemethanamine, N-(3-methylc…

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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	8.94	-33.3	2	2	1	26	262.417	5	↓ MOL2 SDF SMILES Flexibase

35253244

Analogs

53113773
53116512
53116513
53116517
53116520

Draw Identity 99% 90% 80% 70%

Popular Name: benzenemethanamine, N-(3-methylcyclohexyl)-2-(1-methylethoxy)- benzenemethanamine, N-(3-methylc…

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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	9.16	-33.42	2	2	1	26	262.417	5	↓ MOL2 SDF SMILES Flexibase

35253246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-N-[(3-bromo-4-methoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1S,3R)-N-[(3-bromo-4-methoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	8.21	-44.38	2	2	1	26	313.259	4	↓ MOL2 SDF SMILES Flexibase

35253247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[(3-bromo-4-methoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1S,3S)-N-[(3-bromo-4-methoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	7.98	-44.05	2	2	1	26	313.259	4	↓ MOL2 SDF SMILES Flexibase

35253249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-N-[(3-bromo-4-methoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1R,3R)-N-[(3-bromo-4-methoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	7.98	-43.89	2	2	1	26	313.259	4	↓ MOL2 SDF SMILES Flexibase

35253251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[(3-bromo-4-methoxy-phenyl)methyl]-3-methyl-cyclohexanamine (1R,3S)-N-[(3-bromo-4-methoxy-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	8.21	-44.12	2	2	1	26	313.259	4	↓ MOL2 SDF SMILES Flexibase

35253253

Analogs

53113889

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[(3,4-dimethylphenyl)methyl]-3-methyl-cyclohexanamine (1R,3S)-N-[(3,4-dimethylphenyl)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)	4.23	9.47	-37.87	2	1	1	17	232.391	3	↓ MOL2 SDF SMILES Flexibase

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