ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20002711

Analogs

21041461
21041466
21041471
21041476
22149179

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]cyclohexan-1-amine 4-tert-butyl-N-[(1R)-1-[(2S)-tet…

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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)	3.81	7.9	-32.66	2	2	1	26	254.438	4	↓ MOL2 SDF SMILES Flexibase

20002715

Analogs

21041461
21041466
21041471
21041476
22149179

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]cyclohexan-1-amine 4-tert-butyl-N-[(1S)-1-[(2S)-tet…

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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)	3.81	7.81	-34.4	2	2	1	26	254.438	4	↓ MOL2 SDF SMILES Flexibase

20002718

Analogs

21041461
21041466
21041471
21041476
22149179

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]cyclohexan-1-amine 4-tert-butyl-N-[(1R)-1-[(2R)-tet…

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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)	3.81	8.01	-31.93	2	2	1	26	254.438	4	↓ MOL2 SDF SMILES Flexibase

20002722

Analogs

21041461
21041466
21041471
21041476
22149179

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]cyclohexan-1-amine 4-tert-butyl-N-[(1S)-1-[(2R)-tet…

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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)	3.81	7.9	-32.63	2	2	1	26	254.438	4	↓ MOL2 SDF SMILES Flexibase

54824297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]cyclohexanecarbonitrile (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)	2.03	5	-45.89	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	3.86	-10.2	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

54824298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]cyclohexanecarbonitrile (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)	2.03	5.23	-40.97	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.14	-8.39	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

54824299

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]cyclohexanecarbonitrile (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)	2.03	5.22	-38.89	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	3.96	-5.28	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

54824300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]cyclohexanecarbonitrile (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)	2.03	5	-42.91	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	3.83	-7.45	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

54825177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]cyclohexanecarbonitrile (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)	2.36	5.67	-39.32	2	3	1	50	223.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	4.85	-9.87	1	3	0	45	222.332	3	↓ MOL2 SDF SMILES Flexibase

54825178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]cyclohexanecarbonitrile (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)	2.36	5.42	-40.22	2	3	1	50	223.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	4.52	-8.62	1	3	0	45	222.332	3	↓ MOL2 SDF SMILES Flexibase

54825179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]cyclohexanecarbonitrile (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)	2.36	5.48	-39.46	2	3	1	50	223.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	4.63	-8.02	1	3	0	45	222.332	3	↓ MOL2 SDF SMILES Flexibase

54825180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]cyclohexanecarbonitrile (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)	2.36	5.68	-39.54	2	3	1	50	223.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	5.08	-7.16	1	3	0	45	222.332	3	↓ MOL2 SDF SMILES Flexibase

52345410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N,4-dimethyl-cyclohexanamine 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)	1.19	6.03	-96.14	4	3	2	41	242.407	4	↓ MOL2 SDF SMILES Flexibase

52345411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N,4-dimethyl-cyclohexanamine 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)	1.19	6.09	-96.62	4	3	2	41	242.407	4	↓ MOL2 SDF SMILES Flexibase

52345449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,4-dimethyl-N-[[(2S,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine N,4-dimethyl-N-[[(2S,5R)-5-(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)	2.17	7.55	-90.05	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

52345450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,4-dimethyl-N-[[(2R,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine N,4-dimethyl-N-[[(2R,5R)-5-(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)	2.17	7.41	-91.26	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

52345451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N,4-dimethyl-cyclohexanamine 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)	2.19	8.19	-90.21	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52345452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N,4-dimethyl-cyclohexanamine 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)	2.19	8.79	-91.54	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52345453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N,4-dimethyl-cyclohexanamine 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)	2.19	8.52	-91.63	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52345454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N,4-dimethyl-cyclohexanamine 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)	2.19	8.48	-91.75	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52345455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,4-dimethyl-N-[[(2R,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine N,4-dimethyl-N-[[(2R,5S)-5-(prop…

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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	9.44	-92.57	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase

52345456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,4-dimethyl-N-[[(2R,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine N,4-dimethyl-N-[[(2R,5R)-5-(prop…

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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	9.54	-93.27	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase

52345457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,4-dimethyl-N-[[(2S,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine N,4-dimethyl-N-[[(2S,5S)-5-(prop…

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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	9.28	-93.33	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase

52345458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,4-dimethyl-N-[[(2S,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine N,4-dimethyl-N-[[(2S,5R)-5-(prop…

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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	9.23	-93.46	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase

52345459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N,4-dimethyl-cyclohexanamine 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)	2.84	8.94	-89.12	3	3	2	30	284.488	6	↓ MOL2 SDF SMILES Flexibase

52345460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N,4-dimethyl-cyclohexanamine 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)	2.84	8.79	-90.27	3	3	2	30	284.488	6	↓ MOL2 SDF SMILES Flexibase

52345463

Analogs

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Popular Name: N-[[(2S,5R)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N,4-dimethyl-cyclohexanamine 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)	3.35	9.71	-90.07	3	3	2	30	298.515	6	↓ MOL2 SDF SMILES Flexibase

52345464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N,4-dimethyl-cyclohexanamine 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)	3.35	9.19	-89.72	3	3	2	30	298.515	6	↓ MOL2 SDF SMILES Flexibase

52345465

Analogs

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Popular Name: N-[[(2S,5R)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N,4-dimethyl-cyclohexanamine 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)	2.94	9.98	-94.08	3	3	2	30	298.515	7	↓ MOL2 SDF SMILES Flexibase

52345466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N,4-dimethyl-cyclohexanamine 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)	2.94	10.26	-94.2	3	3	2	30	298.515	7	↓ MOL2 SDF SMILES Flexibase

52345593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-4-ethyl-N-methyl-cyclohexanamine 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)	1.87	6.68	-96.48	4	3	2	41	256.434	5	↓ MOL2 SDF SMILES Flexibase

52345594

Analogs

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Popular Name: N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-4-ethyl-N-methyl-cyclohexanamine 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)	1.87	6.49	-97.57	4	3	2	41	256.434	5	↓ MOL2 SDF SMILES Flexibase

52345626

Analogs

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Popular Name: 4-ethyl-N-methyl-N-[[(2S,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine 4-ethyl-N-methyl-N-[[(2S,5R)-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)	2.85	8.2	-90.4	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52345627

Analogs

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Popular Name: 4-ethyl-N-methyl-N-[[(2R,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine 4-ethyl-N-methyl-N-[[(2R,5R)-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)	2.85	8.02	-91.88	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52345628

Analogs

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Popular Name: 4-ethyl-N-[[(2S,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cyclohexanamine 4-ethyl-N-[[(2S,5R)-5-(ethylamin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	9.06	-90.11	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase

52345629

Analogs

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Popular Name: 4-ethyl-N-[[(2R,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cyclohexanamine 4-ethyl-N-[[(2R,5R)-5-(ethylamin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	8.89	-91.67	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase

52345630

Analogs

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Popular Name: 4-ethyl-N-methyl-N-[[(2R,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine 4-ethyl-N-methyl-N-[[(2R,5S)-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)	3.38	9.56	-92.6	3	3	2	30	298.515	8	↓ MOL2 SDF SMILES Flexibase

52345631

Analogs

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Popular Name: 4-ethyl-N-methyl-N-[[(2R,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine 4-ethyl-N-methyl-N-[[(2R,5R)-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)	3.38	10.19	-93.5	3	3	2	30	298.515	8	↓ MOL2 SDF SMILES Flexibase

52345632

Analogs

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Popular Name: 4-ethyl-N-methyl-N-[[(2S,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine 4-ethyl-N-methyl-N-[[(2S,5S)-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)	3.38	9.89	-93.93	3	3	2	30	298.515	8	↓ MOL2 SDF SMILES Flexibase

52345633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-methyl-N-[[(2S,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine 4-ethyl-N-methyl-N-[[(2S,5R)-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)	3.38	9.84	-94.06	3	3	2	30	298.515	8	↓ MOL2 SDF SMILES Flexibase

52345634

Analogs

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Popular Name: 4-ethyl-N-[[(2S,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cyclohexanamine 4-ethyl-N-[[(2S,5R)-5-[(isopropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	9.58	-89.65	3	3	2	30	298.515	7	↓ MOL2 SDF SMILES Flexibase

52345635

Analogs

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Popular Name: 4-ethyl-N-[[(2R,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cyclohexanamine 4-ethyl-N-[[(2R,5R)-5-[(isopropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	9.4	-91.38	3	3	2	30	298.515	7	↓ MOL2 SDF SMILES Flexibase

52419338

Analogs

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Popular Name: N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cyclohexanamine 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)	1.41	5.42	-95.43	4	3	2	41	228.38	4	↓ MOL2 SDF SMILES Flexibase

52419339

Analogs

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Popular Name: N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cyclohexanamine 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)	1.41	5.14	-94.5	4	3	2	41	228.38	4	↓ MOL2 SDF SMILES Flexibase

52419380

Analogs

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Popular Name: N-methyl-N-[[(2R,5S)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine 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)	2.39	7.23	-90.44	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

52419381

Analogs

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Popular Name: N-methyl-N-[[(2R,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine 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)	2.39	7.33	-91.1	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

52419382

Analogs

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Popular Name: N-methyl-N-[[(2S,5S)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine 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)	2.39	7.28	-90.75	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

52419383

Analogs

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Popular Name: N-methyl-N-[[(2S,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclohexanamine 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)	2.39	7.23	-91.02	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

52419384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cyclohexanamine 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)	2.42	8.08	-90.17	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

52419385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cyclohexanamine 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)	2.42	8.18	-90.72	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

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