ZINC 12

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ZINC Item

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11823818

Analogs

11891924

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(cyclohexyl-ethyl-amino)methyl]-5-methyl-furan-2-carboxylic 4-[(cyclohexyl-ethyl-amino)methy…

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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)	3.00	1.8	-65.93	1	4	0	58	265.353	5	↓ MOL2 SDF SMILES Flexibase

37099294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-4-(trifluoromethyl)cyclohexanamine N-[(1R)-1-(2,5-dimethyl-3-furyl)…

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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)	3.67	8.91	-40.99	2	2	1	30	290.349	4	↓ MOL2 SDF SMILES Flexibase

37099295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-4-(trifluoromethyl)cyclohexanamine N-[(1S)-1-(2,5-dimethyl-3-furyl)…

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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)	3.67	8.96	-41.03	2	2	1	30	290.349	4	↓ MOL2 SDF SMILES Flexibase

37100043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-2-(trifluoromethyl)cyclohexanamine (1R,2S)-N-[(1R)-1-(2,5-dimethyl-…

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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	9.1	-33.8	2	2	1	30	290.349	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	8.4	-4.27	1	2	0	25	289.341	4	↓ MOL2 SDF SMILES Flexibase

37100044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-2-(trifluoromethyl)cyclohexanamine (1R,2S)-N-[(1S)-1-(2,5-dimethyl-…

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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	8.86	-34.21	2	2	1	30	290.349	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	8.17	-4.55	1	2	0	25	289.341	4	↓ MOL2 SDF SMILES Flexibase

37100045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-2-(trifluoromethyl)cyclohexanamine (1S,2S)-N-[(1R)-1-(2,5-dimethyl-…

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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	8.76	-35.51	2	2	1	30	290.349	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	8.2	-5.7	1	2	0	25	289.341	4	↓ MOL2 SDF SMILES Flexibase

37100046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-2-(trifluoromethyl)cyclohexanamine (1S,2S)-N-[(1S)-1-(2,5-dimethyl-…

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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	8.89	-35.46	2	2	1	30	290.349	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	8.35	-4.66	1	2	0	25	289.341	4	↓ MOL2 SDF SMILES Flexibase

54827938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]amino]cyclohexanecarbonitrile (1S,2R)-2-[[(1R)-1-(2,5-dimethyl…

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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)	3.00	7.76	-46.06	2	3	1	54	247.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	6.93	-10.84	1	3	0	49	246.354	3	↓ MOL2 SDF SMILES Flexibase

54827940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]amino]cyclohexanecarbonitrile (1S,2R)-2-[[(1S)-1-(2,5-dimethyl…

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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)	3.00	7.78	-45.95	2	3	1	54	247.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	6.85	-8.17	1	3	0	49	246.354	3	↓ MOL2 SDF SMILES Flexibase

54827943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]amino]cyclohexanecarbonitrile (1S,2S)-2-[[(1R)-1-(2,5-dimethyl…

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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)	3.00	7.91	-41.6	2	3	1	54	247.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.2	-8.86	1	3	0	49	246.354	3	↓ MOL2 SDF SMILES Flexibase

54827947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]amino]cyclohexanecarbonitrile (1S,2S)-2-[[(1S)-1-(2,5-dimethyl…

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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)	3.00	8.01	-41.75	2	3	1	54	247.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.14	-8.01	1	3	0	49	246.354	3	↓ MOL2 SDF SMILES Flexibase

57941363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	8.17	-31.99	1	4	1	44	252.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.67	-6.86	0	4	0	43	251.326	5	↓ MOL2 SDF SMILES Flexibase

57998268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-(3-furylmethyl)cyclohexanamine 4-ethyl-N-(3-furylmethyl)cyclohe…

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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)	2.81	7.09	-36.93	2	2	1	30	208.325	4	↓ MOL2 SDF SMILES Flexibase

57998273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-furylmethyl)-4-propyl-cyclohexanamine N-(3-furylmethyl)-4-propyl-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)	3.36	7.64	-37.97	2	2	1	30	222.352	5	↓ MOL2 SDF SMILES Flexibase

57998277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-(3-furylmethyl)-2-methyl-cyclohexanamine (1S,2R)-N-(3-furylmethyl)-2-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	6.09	-36.64	2	2	1	30	194.298	3	↓ MOL2 SDF SMILES Flexibase

57998279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-(3-furylmethyl)-2-methyl-cyclohexanamine (1S,2S)-N-(3-furylmethyl)-2-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	6.29	-36.21	2	2	1	30	194.298	3	↓ MOL2 SDF SMILES Flexibase

57998281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-(3-furylmethyl)-2-methyl-cyclohexanamine (1R,2R)-N-(3-furylmethyl)-2-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	6.29	-36.23	2	2	1	30	194.298	3	↓ MOL2 SDF SMILES Flexibase

57998283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-(3-furylmethyl)-2-methyl-cyclohexanamine (1R,2S)-N-(3-furylmethyl)-2-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	6.09	-36.83	2	2	1	30	194.298	3	↓ MOL2 SDF SMILES Flexibase

57998285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-N-(3-furylmethyl)-3-methyl-cyclohexanamine (1S,3R)-N-(3-furylmethyl)-3-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	6.22	-37.59	2	2	1	30	194.298	3	↓ MOL2 SDF SMILES Flexibase

57998286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-(3-furylmethyl)-3-methyl-cyclohexanamine (1S,3S)-N-(3-furylmethyl)-3-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	5.99	-37.39	2	2	1	30	194.298	3	↓ MOL2 SDF SMILES Flexibase

57998287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-N-(3-furylmethyl)-3-methyl-cyclohexanamine (1R,3R)-N-(3-furylmethyl)-3-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	5.99	-37.42	2	2	1	30	194.298	3	↓ MOL2 SDF SMILES Flexibase

57998289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-(3-furylmethyl)-3-methyl-cyclohexanamine (1R,3S)-N-(3-furylmethyl)-3-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	6.21	-37.72	2	2	1	30	194.298	3	↓ MOL2 SDF SMILES Flexibase

57998291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5R)-N-(3-furylmethyl)-2-isopropyl-5-methyl-cyclohexanamine (1R,2R,5R)-N-(3-furylmethyl)-2-i…

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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)	4.10	7.92	-33.7	2	2	1	30	236.379	4	↓ MOL2 SDF SMILES Flexibase

57998293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5S)-N-(3-furylmethyl)-2-isopropyl-5-methyl-cyclohexanamine (1R,2R,5S)-N-(3-furylmethyl)-2-i…

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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)	4.10	8.18	-36.41	2	2	1	30	236.379	4	↓ MOL2 SDF SMILES Flexibase

57998296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5R)-N-(3-furylmethyl)-2-isopropyl-5-methyl-cyclohexanamine (1R,2S,5R)-N-(3-furylmethyl)-2-i…

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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)	4.10	7.87	-37.69	2	2	1	30	236.379	4	↓ MOL2 SDF SMILES Flexibase

57998297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5S)-N-(3-furylmethyl)-2-isopropyl-5-methyl-cyclohexanamine (1R,2S,5S)-N-(3-furylmethyl)-2-i…

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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)	4.10	7.66	-37.36	2	2	1	30	236.379	4	↓ MOL2 SDF SMILES Flexibase

52345383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,4-dimethyl-N-[[2-(methylaminomethyl)-3-furyl]methyl]cyclohexanamine N,4-dimethyl-N-[[2-(methylaminom…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	7.93	-105.89	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

52345384

Analogs

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Popular Name: N-[[2-(ethylaminomethyl)-3-furyl]methyl]-N,4-dimethyl-cyclohexanamine N-[[2-(ethylaminomethyl)-3-furyl…

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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)	2.54	9.2	-106.63	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase

52345385

Analogs

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Popular Name: N,4-dimethyl-N-[[2-(propylaminomethyl)-3-furyl]methyl]cyclohexanamine N,4-dimethyl-N-[[2-(propylaminom…

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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)	3.04	9.96	-108.63	3	3	2	34	280.456	7	↓ MOL2 SDF SMILES Flexibase

52345386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(isopropylamino)methyl]-3-furyl]methyl]-N,4-dimethyl-cyclohexanamine N-[[2-[(isopropylamino)methyl]-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)	2.84	9.31	-105.58	3	3	2	34	280.456	6	↓ MOL2 SDF SMILES Flexibase

52345388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)-3-furyl]methyl]-N,4-dimethyl-cyclohexanamine N-[[2-(aminomethyl)-3-furyl]meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.79	6.42	-113.36	4	3	2	45	238.375	4	↓ MOL2 SDF SMILES Flexibase

52345407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(aminomethyl)-2-methyl-3-furyl]methyl]-N,4-dimethyl-cyclohexanamine N-[[5-(aminomethyl)-2-methyl-3-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)	2.01	7.11	-96.54	4	3	2	45	252.402	4	↓ MOL2 SDF SMILES Flexibase

52345467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,4-dimethyl-N-[[2-methyl-5-(methylaminomethyl)-3-furyl]methyl]cyclohexanamine N,4-dimethyl-N-[[2-methyl-5-(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)	2.38	8.99	-91.7	3	3	2	34	266.429	5	↓ MOL2 SDF SMILES Flexibase

52345468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(ethylaminomethyl)-2-methyl-3-furyl]methyl]-N,4-dimethyl-cyclohexanamine N-[[5-(ethylaminomethyl)-2-methy…

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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)	2.76	9.85	-91.33	3	3	2	34	280.456	6	↓ MOL2 SDF SMILES Flexibase

52345469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,4-dimethyl-N-[[2-methyl-5-(propylaminomethyl)-3-furyl]methyl]cyclohexanamine N,4-dimethyl-N-[[2-methyl-5-(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)	3.26	10.6	-92.89	3	3	2	34	294.483	7	↓ MOL2 SDF SMILES Flexibase

52345470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(isopropylamino)methyl]-2-methyl-3-furyl]methyl]-N,4-dimethyl-cyclohexanamine N-[[5-[(isopropylamino)methyl]-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)	3.06	10.37	-90.2	3	3	2	34	294.483	6	↓ MOL2 SDF SMILES Flexibase

52345477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(isobutylamino)methyl]-3-furyl]methyl]-N,4-dimethyl-cyclohexanamine N-[[2-[(isobutylamino)methyl]-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)	3.29	10.24	-108.6	3	3	2	34	294.483	7	↓ MOL2 SDF SMILES Flexibase

52345478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(tert-butylamino)methyl]-3-furyl]methyl]-N,4-dimethyl-cyclohexanamine N-[[2-[(tert-butylamino)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)	3.35	10.03	-103.17	3	3	2	34	294.483	6	↓ MOL2 SDF SMILES Flexibase

52345575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-methyl-N-[[2-(methylaminomethyl)-3-furyl]methyl]cyclohexanamine 4-ethyl-N-methyl-N-[[2-(methylam…

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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	8.79	-106.06	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase

52345576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-[[2-(ethylaminomethyl)-3-furyl]methyl]-N-methyl-cyclohexanamine 4-ethyl-N-[[2-(ethylaminomethyl)…

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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)	3.22	9.65	-106.33	3	3	2	34	280.456	7	↓ MOL2 SDF SMILES Flexibase

52345577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-methyl-N-[[2-(propylaminomethyl)-3-furyl]methyl]cyclohexanamine 4-ethyl-N-methyl-N-[[2-(propylam…

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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)	3.73	10.4	-108.2	3	3	2	34	294.483	8	↓ MOL2 SDF SMILES Flexibase

52345578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-[[2-[(isopropylamino)methyl]-3-furyl]methyl]-N-methyl-cyclohexanamine 4-ethyl-N-[[2-[(isopropylamino)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)	3.52	10.18	-103.93	3	3	2	34	294.483	7	↓ MOL2 SDF SMILES Flexibase

52345580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)-3-furyl]methyl]-4-ethyl-N-methyl-cyclohexanamine N-[[2-(aminomethyl)-3-furyl]meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.47	6.82	-115.23	4	3	2	45	252.402	5	↓ MOL2 SDF SMILES Flexibase

52345590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(aminomethyl)-2-methyl-3-furyl]methyl]-4-ethyl-N-methyl-cyclohexanamine N-[[5-(aminomethyl)-2-methyl-3-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)	2.69	7.51	-97.47	4	3	2	45	266.429	5	↓ MOL2 SDF SMILES Flexibase

52345638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-methyl-N-[[2-methyl-5-(methylaminomethyl)-3-furyl]methyl]cyclohexanamine 4-ethyl-N-methyl-N-[[2-methyl-5-…

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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)	3.07	9.38	-92.58	3	3	2	34	280.456	6	↓ MOL2 SDF SMILES Flexibase

52345639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-[[5-(ethylaminomethyl)-2-methyl-3-furyl]methyl]-N-methyl-cyclohexanamine 4-ethyl-N-[[5-(ethylaminomethyl)…

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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)	3.44	10.25	-92.29	3	3	2	34	294.483	7	↓ MOL2 SDF SMILES Flexibase

52419305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[2-(methylaminomethyl)-3-furyl]methyl]cyclohexanamine N-methyl-N-[[2-(methylaminomethy…

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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	7.54	-104.17	3	3	2	34	238.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.03	-37.75	2	3	1	33	237.367	5	↓ MOL2 SDF SMILES Flexibase

52419306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(ethylaminomethyl)-3-furyl]methyl]-N-methyl-cyclohexanamine N-[[2-(ethylaminomethyl)-3-furyl…

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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)	2.77	8.39	-104.5	3	3	2	34	252.402	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.89	-36.56	2	3	1	33	251.394	6	↓ MOL2 SDF SMILES Flexibase

52419307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[2-(propylaminomethyl)-3-furyl]methyl]cyclohexanamine N-methyl-N-[[2-(propylaminomethy…

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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)	3.27	9.14	-106.38	3	3	2	34	266.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	6.64	-37.36	2	3	1	33	265.421	7	↓ MOL2 SDF SMILES Flexibase

52419308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(isopropylamino)methyl]-3-furyl]methyl]-N-methyl-cyclohexanamine N-[[2-[(isopropylamino)methyl]-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)	3.06	8.91	-102.04	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.41	-35.01	2	3	1	33	265.421	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 54982
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 = 54982 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=54982&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "54982"        

    });
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