ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20122598

Analogs

36792398
36792399
36792400
36792401
42176349

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-methylfuran-2-yl)methyl]cycloheptanamine N-[(5-methylfuran-2-yl)methyl]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)	3.39	7.09	-39.14	2	2	1	30	208.325	3	↓ MOL2 SDF SMILES Flexibase

20122600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-bromo-2-furyl)methyl]cycloheptanamine N-[(5-bromo-2-furyl)methyl]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)	4.10	7.07	-42.03	2	2	1	30	273.194	3	↓ MOL2 SDF SMILES Flexibase

20122623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(furan-2-yl)ethyl]cycloheptanamine N-[1-(furan-2-yl)ethyl]cyclohept…

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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)	3.72	6.97	-36.34	2	2	1	30	208.325	3	↓ MOL2 SDF SMILES Flexibase

20122624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(furan-2-yl)ethyl]cycloheptanamine N-[1-(furan-2-yl)ethyl]cyclohept…

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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)	3.72	6.98	-36.4	2	2	1	30	208.325	3	↓ MOL2 SDF SMILES Flexibase

19997403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(5-methyl-2-furyl)ethyl]cycloheptanamine N-[(1R)-1-(5-methyl-2-furyl)ethy…

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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)	3.95	7.78	-36.09	2	2	1	30	222.352	3	↓ MOL2 SDF SMILES Flexibase

19997407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(5-methyl-2-furyl)ethyl]cycloheptanamine N-[(1S)-1-(5-methyl-2-furyl)ethy…

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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)	3.95	7.64	-35.88	2	2	1	30	222.352	3	↓ MOL2 SDF SMILES Flexibase

54824445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(2-furylmethylamino)cycloheptanecarbonitrile (1S,2R)-2-(2-furylmethylamino)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)	2.81	6.36	-43.72	2	3	1	54	219.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.45	-9.38	1	3	0	49	218.3	3	↓ MOL2 SDF SMILES Flexibase

54824446

Analogs

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Popular Name: (1S,2S)-2-(2-furylmethylamino)cycloheptanecarbonitrile (1S,2S)-2-(2-furylmethylamino)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)	2.81	6.6	-41.73	2	3	1	54	219.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.8	-8.78	1	3	0	49	218.3	3	↓ MOL2 SDF SMILES Flexibase

54824447

Analogs

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Popular Name: (1R,2R)-2-(2-furylmethylamino)cycloheptanecarbonitrile (1R,2R)-2-(2-furylmethylamino)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)	2.81	6.6	-41.02	2	3	1	54	219.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.29	-7.04	1	3	0	49	218.3	3	↓ MOL2 SDF SMILES Flexibase

54824448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(2-furylmethylamino)cycloheptanecarbonitrile (1R,2S)-2-(2-furylmethylamino)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)	2.81	6.36	-45.69	2	3	1	54	219.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.49	-7.94	1	3	0	49	218.3	3	↓ MOL2 SDF SMILES Flexibase

54825205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-(2-furyl)ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(1S)-1-(2-furyl)ethy…

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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)	3.37	6.87	-40.9	2	3	1	54	233.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	6.17	-6.39	1	3	0	49	232.327	3	↓ MOL2 SDF SMILES Flexibase

54825206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-(2-furyl)ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(1R)-1-(2-furyl)ethy…

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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)	3.37	6.97	-40.95	2	3	1	54	233.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	6.11	-9.46	1	3	0	49	232.327	3	↓ MOL2 SDF SMILES Flexibase

54825207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1S)-1-(2-furyl)ethyl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(1S)-1-(2-furyl)ethy…

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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)	3.37	7.06	-38.49	2	3	1	54	233.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	6.42	-8.04	1	3	0	49	232.327	3	↓ MOL2 SDF SMILES Flexibase

54825208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1R)-1-(2-furyl)ethyl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(1R)-1-(2-furyl)ethy…

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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)	3.37	7.15	-37.44	2	3	1	54	233.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	6.46	-8.6	1	3	0	49	232.327	3	↓ MOL2 SDF SMILES Flexibase

54826061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-(5-methyl-2-furyl)ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(1R)-1-(5-methyl-2-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)	3.60	7.8	-40.84	2	3	1	54	247.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	6.93	-9.86	1	3	0	49	246.354	3	↓ MOL2 SDF SMILES Flexibase

54826062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-(5-methyl-2-furyl)ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(1S)-1-(5-methyl-2-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)	3.60	7.69	-40.75	2	3	1	54	247.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	7	-6.47	1	3	0	49	246.354	3	↓ MOL2 SDF SMILES Flexibase

54826063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1R)-1-(5-methyl-2-furyl)ethyl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(1R)-1-(5-methyl-2-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)	3.60	7.98	-37.39	2	3	1	54	247.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	7.28	-9.06	1	3	0	49	246.354	3	↓ MOL2 SDF SMILES Flexibase

54826064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1S)-1-(5-methyl-2-furyl)ethyl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(1S)-1-(5-methyl-2-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)	3.60	7.89	-38.44	2	3	1	54	247.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	7.24	-8.37	1	3	0	49	246.354	3	↓ MOL2 SDF SMILES Flexibase

54829812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(5-methyl-2-furyl)methylamino]cycloheptanecarbonitrile (1S,2R)-2-[(5-methyl-2-furyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	7.18	-43.51	2	3	1	54	233.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.27	-9.78	1	3	0	49	232.327	3	↓ MOL2 SDF SMILES Flexibase

54829815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(5-methyl-2-furyl)methylamino]cycloheptanecarbonitrile (1S,2S)-2-[(5-methyl-2-furyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	7.42	-41.76	2	3	1	54	233.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.62	-9.3	1	3	0	49	232.327	3	↓ MOL2 SDF SMILES Flexibase

54829819

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(5-methyl-2-furyl)methylamino]cycloheptanecarbonitrile (1R,2R)-2-[(5-methyl-2-furyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	7.42	-41.03	2	3	1	54	233.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.12	-7.38	1	3	0	49	232.327	3	↓ MOL2 SDF SMILES Flexibase

54829821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(5-methyl-2-furyl)methylamino]cycloheptanecarbonitrile (1R,2S)-2-[(5-methyl-2-furyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	7.18	-45.88	2	3	1	54	233.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.3	-8.27	1	3	0	49	232.327	3	↓ MOL2 SDF SMILES Flexibase

52482022

Analogs

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Popular Name: N-methyl-N-[[3-(methylaminomethyl)-2-furyl]methyl]cycloheptanamine N-methyl-N-[[3-(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)	2.90	7.48	-105.18	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

52482023

Analogs

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Popular Name: N-[[3-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[3-(ethylaminomethyl)-2-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)	3.27	8.88	-105.68	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase

52482024

Analogs

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

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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	9.63	-107.59	3	3	2	34	280.456	7	↓ MOL2 SDF SMILES Flexibase

52482025

Analogs

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Popular Name: N-[[3-[(isopropylamino)methyl]-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[3-[(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)	3.57	8.85	-102.77	3	3	2	34	280.456	6	↓ MOL2 SDF SMILES Flexibase

52482027

Analogs

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Popular Name: N-[[3-[(tert-butylamino)methyl]-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[3-[(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)	4.08	9.83	-102.84	3	3	2	34	294.483	6	↓ MOL2 SDF SMILES Flexibase

52482028

Analogs

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Popular Name: N-[[3-[(isobutylamino)methyl]-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[3-[(isobutylamino)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)	4.02	9.78	-107.63	3	3	2	34	294.483	7	↓ MOL2 SDF SMILES Flexibase

52482029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[5-methyl-4-(methylaminomethyl)-2-furyl]methyl]cycloheptanamine N-methyl-N-[[5-methyl-4-(methyla…

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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)	3.12	8.6	-91.93	3	3	2	34	266.429	5	↓ MOL2 SDF SMILES Flexibase

52482030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(ethylaminomethyl)-5-methyl-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[4-(ethylaminomethyl)-5-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)	3.49	9.46	-91.35	3	3	2	34	280.456	6	↓ MOL2 SDF SMILES Flexibase

52482031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[5-methyl-4-(propylaminomethyl)-2-furyl]methyl]cycloheptanamine N-methyl-N-[[5-methyl-4-(propyla…

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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)	4.00	10.21	-92.95	3	3	2	34	294.483	7	↓ MOL2 SDF SMILES Flexibase

52482032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(isopropylamino)methyl]-5-methyl-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[4-[(isopropylamino)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)	3.79	9.99	-90.34	3	3	2	34	294.483	6	↓ MOL2 SDF SMILES Flexibase

52482034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[5-(methylaminomethyl)-2-furyl]methyl]cycloheptanamine N-methyl-N-[[5-(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)	3.21	7.95	-89.19	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

52482035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[5-(ethylaminomethyl)-2-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)	3.58	8.81	-89.15	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase

52482036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[5-(propylaminomethyl)-2-furyl]methyl]cycloheptanamine N-methyl-N-[[5-(propylaminomethy…

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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)	4.08	9.56	-90.55	3	3	2	34	280.456	7	↓ MOL2 SDF SMILES Flexibase

52482037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(isopropylamino)methyl]-2-furyl]methyl]-N-methyl-cycloheptanamine 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)	3.88	9.33	-88.08	3	3	2	34	280.456	6	↓ MOL2 SDF SMILES Flexibase

52482039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(tert-butylamino)methyl]-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[5-[(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)	4.39	9.75	-86.81	3	3	2	34	294.483	6	↓ MOL2 SDF SMILES Flexibase

52482040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(isobutylamino)methyl]-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[5-[(isobutylamino)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)	4.33	10.25	-91.08	3	3	2	34	294.483	7	↓ MOL2 SDF SMILES Flexibase

52482044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(aminomethyl)-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[5-(aminomethyl)-2-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)	2.83	6.08	-94.22	4	3	2	45	238.375	4	↓ MOL2 SDF SMILES Flexibase

52482045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(aminomethyl)-5-methyl-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[4-(aminomethyl)-5-methyl-2-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)	2.74	6.73	-96.44	4	3	2	45	252.402	4	↓ MOL2 SDF SMILES Flexibase

52482046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(aminomethyl)-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[3-(aminomethyl)-2-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)	2.52	5.6	-110.95	4	3	2	45	238.375	4	↓ MOL2 SDF SMILES Flexibase

52482070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(aminomethyl)-4-methyl-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[5-(aminomethyl)-4-methyl-2-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)	3.21	6.69	-94.3	4	3	2	45	252.402	4	↓ MOL2 SDF SMILES Flexibase

52482079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(aminomethyl)-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[4-(aminomethyl)-2-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)	2.52	5.91	-94.73	4	3	2	45	238.375	4	↓ MOL2 SDF SMILES Flexibase

52482080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[4-(methylaminomethyl)-2-furyl]methyl]cycloheptanamine N-methyl-N-[[4-(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)	2.90	7.77	-92.41	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

52482081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(ethylaminomethyl)-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[4-(ethylaminomethyl)-2-furyl…

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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	8.63	-92.27	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase

52482082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[4-(propylaminomethyl)-2-furyl]methyl]cycloheptanamine N-methyl-N-[[4-(propylaminomethy…

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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	9.38	-93.88	3	3	2	34	280.456	7	↓ MOL2 SDF SMILES Flexibase

52482083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(isopropylamino)methyl]-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[4-[(isopropylamino)methyl]-2…

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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)	3.57	9.15	-91.5	3	3	2	34	280.456	6	↓ MOL2 SDF SMILES Flexibase

52482085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(tert-butylamino)methyl]-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[4-[(tert-butylamino)methyl]-…

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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)	4.08	9.57	-90.74	3	3	2	34	294.483	6	↓ MOL2 SDF SMILES Flexibase

52482086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(isobutylamino)methyl]-2-furyl]methyl]-N-methyl-cycloheptanamine N-[[4-[(isobutylamino)methyl]-2-…

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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)	4.02	10.08	-94.48	3	3	2	34	294.483	7	↓ MOL2 SDF SMILES Flexibase

52482169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[4-methyl-5-(methylaminomethyl)-2-furyl]methyl]cycloheptanamine N-methyl-N-[[4-methyl-5-(methyla…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	8.57	-89.12	3	3	2	34	266.429	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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