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ZINC Item

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54824301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]cycloheptanecarbonitrile (1S,2R)-2-[[(2S)-tetrahydrofuran…

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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)	2.53	5.55	-42.55	2	3	1	50	223.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.61	-6.88	1	3	0	45	222.332	3	↓ MOL2 SDF SMILES Flexibase

54824302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]cycloheptanecarbonitrile (1R,2R)-2-[[(2S)-tetrahydrofuran…

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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)	2.53	5.8	-38.18	2	3	1	50	223.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.92	-8.29	1	3	0	45	222.332	3	↓ MOL2 SDF SMILES Flexibase

54824303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]cycloheptanecarbonitrile (1S,2S)-2-[[(2S)-tetrahydrofuran…

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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)	2.53	5.8	-36.71	2	3	1	50	223.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.33	-7.68	1	3	0	45	222.332	3	↓ MOL2 SDF SMILES Flexibase

54824304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]cycloheptanecarbonitrile (1R,2S)-2-[[(2S)-tetrahydrofuran…

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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)	2.53	5.61	-39.28	2	3	1	50	223.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.6	-8.62	1	3	0	45	222.332	3	↓ MOL2 SDF SMILES Flexibase

54825181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(1S)-1-[(2S)-tetrahy…

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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)	2.86	6.27	-35.86	2	3	1	50	237.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.46	-8.35	1	3	0	45	236.359	3	↓ MOL2 SDF SMILES Flexibase

54825182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(1R)-1-[(2S)-tetrahy…

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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)	2.86	6.14	-37.45	2	3	1	50	237.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.25	-7.44	1	3	0	45	236.359	3	↓ MOL2 SDF SMILES Flexibase

54825183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(1S)-1-[(2R)-tetrahy…

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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)	2.86	6.03	-36.8	2	3	1	50	237.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.37	-6.96	1	3	0	45	236.359	3	↓ MOL2 SDF SMILES Flexibase

54825184

Analogs

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Popular Name: (1S,2R)-2-[[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(1R)-1-[(2R)-tetrahy…

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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)	2.86	6.39	-36.73	2	3	1	50	237.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.81	-6.09	1	3	0	45	236.359	3	↓ MOL2 SDF SMILES Flexibase

52482074

Analogs

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Popular Name: N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2S,5R)-5-(aminomethyl)tetra…

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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)	1.92	5.44	-94.91	4	3	2	41	242.407	4	↓ MOL2 SDF SMILES Flexibase

52482075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2R,5R)-5-(aminomethyl)tetra…

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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)	1.92	5.39	-96.15	4	3	2	41	242.407	4	↓ MOL2 SDF SMILES Flexibase

52482113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R,5S)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cycloheptanamine N-methyl-N-[[(2R,5S)-5-(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)	2.90	7.14	-90.36	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

52482114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cycloheptanamine N-methyl-N-[[(2R,5R)-5-(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)	2.90	7.29	-90.57	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

52482115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S,5S)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cycloheptanamine N-methyl-N-[[(2S,5S)-5-(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)	2.90	7.34	-90.74	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

52482116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cycloheptanamine N-methyl-N-[[(2S,5R)-5-(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)	2.90	7.3	-90.82	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

52482117

Analogs

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Popular Name: N-[[(2R,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2R,5S)-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)	2.92	8	-90.16	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52482118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2R,5R)-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)	2.92	8.1	-91.24	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52482119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2S,5S)-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)	2.92	8.19	-90.57	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52482120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2S,5R)-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)	2.92	8.15	-90.52	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52482121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cycloheptanamine N-methyl-N-[[(2R,5S)-5-(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)	3.43	8.75	-91.79	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase

52482122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cycloheptanamine N-methyl-N-[[(2R,5R)-5-(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)	3.43	8.85	-92.95	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase

52482123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cycloheptanamine N-methyl-N-[[(2S,5S)-5-(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)	3.43	8.94	-92.09	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase

52482124

Analogs

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Popular Name: N-methyl-N-[[(2S,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cycloheptanamine N-methyl-N-[[(2S,5R)-5-(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)	3.43	8.9	-92.07	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase

52482125

Analogs

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Popular Name: N-[[(2R,5S)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2R,5S)-5-[(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)	3.57	8.52	-89.61	3	3	2	30	284.488	6	↓ MOL2 SDF SMILES Flexibase

52482126

Analogs

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Popular Name: N-[[(2R,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2R,5R)-5-[(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)	3.57	8.62	-90.67	3	3	2	30	284.488	6	↓ MOL2 SDF SMILES Flexibase

52482127

Analogs

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Popular Name: N-[[(2S,5S)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2S,5S)-5-[(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)	3.57	8.72	-90.13	3	3	2	30	284.488	6	↓ MOL2 SDF SMILES Flexibase

52482128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2S,5R)-5-[(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)	3.57	8.68	-89.89	3	3	2	30	284.488	6	↓ MOL2 SDF SMILES Flexibase

52482131

Analogs

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Popular Name: N-[[(2R,5S)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2R,5S)-5-[(tert-butylamino)…

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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	8.95	-88.68	3	3	2	30	298.515	6	↓ MOL2 SDF SMILES Flexibase

52482132

Analogs

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Popular Name: N-[[(2R,5R)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2R,5R)-5-[(tert-butylamino)…

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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	9.04	-89.59	3	3	2	30	298.515	6	↓ MOL2 SDF SMILES Flexibase

52482133

Analogs

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Popular Name: N-[[(2S,5S)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2S,5S)-5-[(tert-butylamino)…

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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	9.13	-89.14	3	3	2	30	298.515	6	↓ MOL2 SDF SMILES Flexibase

52482134

Analogs

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Popular Name: N-[[(2S,5R)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2S,5R)-5-[(tert-butylamino)…

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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	9.11	-89.15	3	3	2	30	298.515	6	↓ MOL2 SDF SMILES Flexibase

52482135

Analogs

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Popular Name: N-[[(2R,5S)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2R,5S)-5-[(isobutylamino)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)	3.67	9.43	-92.43	3	3	2	30	298.515	7	↓ MOL2 SDF SMILES Flexibase

52482136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2R,5R)-5-[(isobutylamino)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)	3.67	9.58	-92.52	3	3	2	30	298.515	7	↓ MOL2 SDF SMILES Flexibase

52482137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2S,5S)-5-[(isobutylamino)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)	3.67	9.63	-92.84	3	3	2	30	298.515	7	↓ MOL2 SDF SMILES Flexibase

52482138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cycloheptanamine N-[[(2S,5R)-5-[(isobutylamino)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)	3.67	9.59	-92.71	3	3	2	30	298.515	7	↓ MOL2 SDF SMILES Flexibase

42463469

Analogs

36907947
36907948
36907949
36907950
36769172

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(aminomethyl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1R,2R)-2-(aminomethyl)-N-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)	1.80	3.56	-41.59	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase

42463470

Analogs

36907947
36907948
36907949
36907950
36769172

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(aminomethyl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1R,2R)-2-(aminomethyl)-N-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)	1.80	3.09	-41.84	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase

42463617

Analogs

42463779
42463780
36769522
36769523

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine 1-(aminomethyl)-N-methyl-N-[[(2S…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	3.36	-41.84	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	4.91	-26.7	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase

42463618

Analogs

42463779
42463780
36769522
36769523

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cycloheptanamine 1-(aminomethyl)-N-methyl-N-[[(2R…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	3.26	-37.14	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	4.57	-26.94	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase

42464100

Analogs

36769778
36769779

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[methyl-[[(2S)-tetrahy…

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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)	2.78	7.5	-39.62	1	3	1	37	237.367	3	↓ MOL2 SDF SMILES Flexibase

42464102

Analogs

36769778
36769779

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[methyl-[[(2R)-tetrahy…

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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)	2.78	7.17	-43.21	1	3	1	37	237.367	3	↓ MOL2 SDF SMILES Flexibase

42467427

Analogs

36907947
36907948
36907949
36907950
36769172

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(aminomethyl)-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1R,2R)-2-(aminomethyl)-N-ethyl-…

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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)	2.17	3	-50.36	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase

42467429

Analogs

36907947
36907948
36907949
36907950
36769172

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(aminomethyl)-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cycloheptanamine (1R,2R)-2-(aminomethyl)-N-ethyl-…

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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)	2.17	3.89	-46.31	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase

42467671

Analogs

42463779
42463780
36769522
36769523

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanamine 1-(aminomethyl)-N-ethyl-N-[[(2S)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	3.45	-42.32	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	5.1	-25.61	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase

42467673

Analogs

42463779
42463780
36769522
36769523

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cycloheptanamine 1-(aminomethyl)-N-ethyl-N-[[(2R)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	4.03	-35.43	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	4.57	-26.11	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase

42468033

Analogs

19843359
19843360
36769710

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N1-ethyl-N1-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptane-1,2-diamine (1R,2S)-N1-ethyl-N1-[[(2S)-tetra…

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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)	1.86	3.91	-37.08	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	5.78	-29.5	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase

42468036

Analogs

19843359
19843360
36769710

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N1-ethyl-N1-[[(2R)-tetrahydrofuran-2-yl]methyl]cycloheptane-1,2-diamine (1R,2S)-N1-ethyl-N1-[[(2R)-tetra…

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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)	1.86	3.78	-41.46	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	5.88	-29.38	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase

42468318

Analogs

36769778
36769779

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[ethyl-[[(2S)-tetrahyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	7.92	-37.31	1	3	1	37	251.394	4	↓ MOL2 SDF SMILES Flexibase

42468321

Analogs

36769778
36769779

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[ethyl-[[(2R)-tetrahyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	7.97	-37.65	1	3	1	37	251.394	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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