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ZINC Item

Suppliers, Protomers, & Similar Substances

53884510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]cyclohexanol (1S,2S)-2-[[cyclopropylmethyl(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)	2.35	5.88	-33.19	2	2	1	25	198.33	4	↓ MOL2 SDF SMILES Flexibase

53884511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[cyclopropylmethyl(methyl)amino]methyl]cyclohexanol (1S,2R)-2-[[cyclopropylmethyl(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)	2.35	5.76	-31.93	2	2	1	25	198.33	4	↓ MOL2 SDF SMILES Flexibase

53884514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanol (1S,2S,4R)-2-[[cyclopropylmethyl…

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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	6.46	-33.13	2	2	1	25	212.357	4	↓ MOL2 SDF SMILES Flexibase

53884516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanol (1S,2S,4S)-2-[[cyclopropylmethyl…

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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	6.27	-33	2	2	1	25	212.357	4	↓ MOL2 SDF SMILES Flexibase

53884518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanol (1R,2S,4R)-2-[[cyclopropylmethyl…

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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	6.34	-32.53	2	2	1	25	212.357	4	↓ MOL2 SDF SMILES Flexibase

53884520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanol (1R,2S,4S)-2-[[cyclopropylmethyl…

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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)	2.36	6.71	-29.43	2	2	1	25	212.357	4	↓ MOL2 SDF SMILES Flexibase

53884523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-ethyl-cyclohexanol (1S,2S,4R)-2-[[cyclopropylmethyl…

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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	7.14	-33.16	2	2	1	25	226.384	5	↓ MOL2 SDF SMILES Flexibase

53884524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-ethyl-cyclohexanol (1S,2S,4S)-2-[[cyclopropylmethyl…

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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	6.73	-31.96	2	2	1	25	226.384	5	↓ MOL2 SDF SMILES Flexibase

53884527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-ethyl-cyclohexanol (1R,2S,4R)-2-[[cyclopropylmethyl…

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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	7.59	-29.45	2	2	1	25	226.384	5	↓ MOL2 SDF SMILES Flexibase

53884528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-ethyl-cyclohexanol (1R,2S,4S)-2-[[cyclopropylmethyl…

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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	6.8	-36.46	2	2	1	25	226.384	5	↓ MOL2 SDF SMILES Flexibase

53884531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanol (1S,2S,4R)-2-[[cyclopropylmethyl…

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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	7.91	-33.54	2	2	1	25	240.411	6	↓ MOL2 SDF SMILES Flexibase

53884533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanol (1S,2S,4S)-2-[[cyclopropylmethyl…

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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	8.08	-29.13	2	2	1	25	240.411	6	↓ MOL2 SDF SMILES Flexibase

53884535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanol (1R,2S,4R)-2-[[cyclopropylmethyl…

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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	8.35	-29.56	2	2	1	25	240.411	6	↓ MOL2 SDF SMILES Flexibase

53884536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanol (1R,2S,4S)-2-[[cyclopropylmethyl…

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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	7.56	-36.6	2	2	1	25	240.411	6	↓ MOL2 SDF SMILES Flexibase

53884539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-tert-butyl-2-[[cyclopropylmethyl(methyl)amino]methyl]cyclohexanol (1S,2S,4R)-4-tert-butyl-2-[[cycl…

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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)	3.68	7.89	-33.84	2	2	1	25	254.438	5	↓ MOL2 SDF SMILES Flexibase

53884541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-tert-butyl-2-[[cyclopropylmethyl(methyl)amino]methyl]cyclohexanol (1S,2S,4S)-4-tert-butyl-2-[[cycl…

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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)	3.68	8.05	-29.47	2	2	1	25	254.438	5	↓ MOL2 SDF SMILES Flexibase

53884543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-tert-butyl-2-[[cyclopropylmethyl(methyl)amino]methyl]cyclohexanol (1R,2S,4R)-4-tert-butyl-2-[[cycl…

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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)	3.68	8.32	-30.1	2	2	1	25	254.438	5	↓ MOL2 SDF SMILES Flexibase

53884545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-tert-butyl-2-[[cyclopropylmethyl(methyl)amino]methyl]cyclohexanol (1R,2S,4S)-4-tert-butyl-2-[[cycl…

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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)	3.68	7.57	-36.38	2	2	1	25	254.438	5	↓ MOL2 SDF SMILES Flexibase

53885548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[cyclopropylmethyl(propyl)amino]methyl]cyclohexanol (1S,2S)-2-[[cyclopropylmethyl(pr…

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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)	3.23	7.31	-31.81	2	2	1	25	226.384	6	↓ MOL2 SDF SMILES Flexibase

53885551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[cyclopropylmethyl(propyl)amino]methyl]cyclohexanol (1S,2R)-2-[[cyclopropylmethyl(pr…

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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)	3.23	7.18	-30.87	2	2	1	25	226.384	6	↓ MOL2 SDF SMILES Flexibase

53885552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-methyl-cyclohexanol (1S,2S,4R)-2-[[cyclopropylmethyl…

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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)	3.24	7.92	-32.55	2	2	1	25	240.411	6	↓ MOL2 SDF SMILES Flexibase

53885554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-methyl-cyclohexanol (1S,2R,4R)-2-[[cyclopropylmethyl…

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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)	3.24	7.24	-32.13	2	2	1	25	240.411	6	↓ MOL2 SDF SMILES Flexibase

53885556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-ethyl-cyclohexanol (1S,2S,4R)-2-[[cyclopropylmethyl…

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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)	3.92	8.58	-32.81	2	2	1	25	254.438	7	↓ MOL2 SDF SMILES Flexibase

53885557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-ethyl-cyclohexanol (1S,2R,4R)-2-[[cyclopropylmethyl…

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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)	3.92	7.87	-32.34	2	2	1	25	254.438	7	↓ MOL2 SDF SMILES Flexibase

53885559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-propyl-cyclohexanol (1S,2S,4R)-2-[[cyclopropylmethyl…

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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)	4.48	9.32	-32.84	2	2	1	25	268.465	8	↓ MOL2 SDF SMILES Flexibase

53885561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-propyl-cyclohexanol (1S,2S,4S)-2-[[cyclopropylmethyl…

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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)	4.48	9.48	-28.11	2	2	1	25	268.465	8	↓ MOL2 SDF SMILES Flexibase

53885563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-propyl-cyclohexanol (1R,2S,4R)-2-[[cyclopropylmethyl…

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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)	4.48	9.76	-28.91	2	2	1	25	268.465	8	↓ MOL2 SDF SMILES Flexibase

53885565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-propyl-cyclohexanol (1R,2S,4S)-2-[[cyclopropylmethyl…

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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)	4.48	8.99	-35.09	2	2	1	25	268.465	8	↓ MOL2 SDF SMILES Flexibase

53923535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]cyclohexanol (1S,2S)-2-[[[(1S)-1-cyclopropyle…

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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	6.09	-29.95	2	3	1	34	256.41	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	4.33	-2.69	1	3	0	33	255.402	7	↓ MOL2 SDF SMILES Flexibase

53923536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[[(1R)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]cyclohexanol (1S,2S)-2-[[[(1R)-1-cyclopropyle…

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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	5.63	-28.55	2	3	1	34	256.41	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	4.17	-3.33	1	3	0	33	255.402	7	↓ MOL2 SDF SMILES Flexibase

53923537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-methyl-cyclohexanol (1S,2S,4R)-2-[[[(1S)-1-cycloprop…

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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)	2.67	6.45	-30.1	2	3	1	34	270.437	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	4.63	-2.33	1	3	0	33	269.429	7	↓ MOL2 SDF SMILES Flexibase

53923538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-methyl-cyclohexanol (1S,2S,4S)-2-[[[(1S)-1-cycloprop…

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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)	2.67	6.3	-29.94	2	3	1	34	270.437	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	4.43	-2.25	1	3	0	33	269.429	7	↓ MOL2 SDF SMILES Flexibase

53923539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-methyl-cyclohexanol (1R,2S,4R)-2-[[[(1S)-1-cycloprop…

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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)	2.67	6.99	-26.86	2	3	1	34	270.437	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	6.18	-1.85	1	3	0	33	269.429	7	↓ MOL2 SDF SMILES Flexibase

53923540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-methyl-cyclohexanol (1R,2S,4S)-2-[[[(1S)-1-cycloprop…

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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)	2.67	6.77	-26.87	2	3	1	34	270.437	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.97	-1.89	1	3	0	33	269.429	7	↓ MOL2 SDF SMILES Flexibase

53923541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-ethyl-cyclohexanol (1S,2S,4R)-2-[[[(1S)-1-cycloprop…

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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	7.11	-30.21	2	3	1	34	284.464	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.29	-2.28	1	3	0	33	283.456	8	↓ MOL2 SDF SMILES Flexibase

53923542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-ethyl-cyclohexanol (1S,2S,4S)-2-[[[(1S)-1-cycloprop…

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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	7.17	-26.73	2	3	1	34	284.464	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.76	-2.18	1	3	0	33	283.456	8	↓ MOL2 SDF SMILES Flexibase

53923543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-ethyl-cyclohexanol (1R,2S,4R)-2-[[[(1S)-1-cycloprop…

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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	7.63	-27.02	2	3	1	34	284.464	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.83	-1.85	1	3	0	33	283.456	8	↓ MOL2 SDF SMILES Flexibase

53923544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-ethyl-cyclohexanol (1R,2S,4S)-2-[[[(1S)-1-cycloprop…

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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	6.93	-33.49	2	3	1	34	284.464	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.39	-2.33	1	3	0	33	283.456	8	↓ MOL2 SDF SMILES Flexibase

53923545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-propyl-cyclohexanol (1S,2S,4R)-2-[[[(1S)-1-cycloprop…

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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)	3.92	7.87	-30.16	2	3	1	34	298.491	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	6.04	-2.24	1	3	0	33	297.483	9	↓ MOL2 SDF SMILES Flexibase

53923546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-propyl-cyclohexanol (1S,2S,4S)-2-[[[(1S)-1-cycloprop…

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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)	3.92	7.92	-26.86	2	3	1	34	298.491	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	6.52	-2.14	1	3	0	33	297.483	9	↓ MOL2 SDF SMILES Flexibase

53923547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-propyl-cyclohexanol (1R,2S,4R)-2-[[[(1S)-1-cycloprop…

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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)	3.92	8.39	-27.07	2	3	1	34	298.491	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	7.59	-1.83	1	3	0	33	297.483	9	↓ MOL2 SDF SMILES Flexibase

53923548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-propyl-cyclohexanol (1R,2S,4S)-2-[[[(1S)-1-cycloprop…

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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)	3.92	7.69	-33.66	2	3	1	34	298.491	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	6.13	-2.33	1	3	0	33	297.483	9	↓ MOL2 SDF SMILES Flexibase

53924027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[cyclopropylmethyl(isopropyl)amino]methyl]cyclohexanol (1S,2S)-2-[[cyclopropylmethyl(is…

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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)	3.02	6.82	-29.94	2	2	1	25	226.384	5	↓ MOL2 SDF SMILES Flexibase

53924029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[cyclopropylmethyl(isopropyl)amino]methyl]cyclohexanol (1S,2R)-2-[[cyclopropylmethyl(is…

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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)	3.02	6.62	-29.39	2	2	1	25	226.384	5	↓ MOL2 SDF SMILES Flexibase

53924032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclopropylmethyl(isopropyl)amino]methyl]-4-methyl-cyclohexanol (1S,2S,4R)-2-[[cyclopropylmethyl…

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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)	3.03	7.44	-30.5	2	2	1	25	240.411	5	↓ MOL2 SDF SMILES Flexibase

53924034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclopropylmethyl(isopropyl)amino]methyl]-4-methyl-cyclohexanol (1S,2S,4S)-2-[[cyclopropylmethyl…

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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)	3.03	7.21	-30.73	2	2	1	25	240.411	5	↓ MOL2 SDF SMILES Flexibase

53924035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[cyclopropylmethyl(isopropyl)amino]methyl]-4-methyl-cyclohexanol (1R,2S,4R)-2-[[cyclopropylmethyl…

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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)	3.03	7.87	-27.01	2	2	1	25	240.411	5	↓ MOL2 SDF SMILES Flexibase

53924036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[cyclopropylmethyl(isopropyl)amino]methyl]-4-methyl-cyclohexanol (1R,2S,4S)-2-[[cyclopropylmethyl…

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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)	3.03	7.45	-27.3	2	2	1	25	240.411	5	↓ MOL2 SDF SMILES Flexibase

53924037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclopropylmethyl(isopropyl)amino]methyl]-4-ethyl-cyclohexanol (1S,2S,4R)-2-[[cyclopropylmethyl…

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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	7.93	-30.76	2	2	1	25	254.438	6	↓ MOL2 SDF SMILES Flexibase

53924038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclopropylmethyl(isopropyl)amino]methyl]-4-ethyl-cyclohexanol (1S,2S,4S)-2-[[cyclopropylmethyl…

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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	8.23	-26.55	2	2	1	25	254.438	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 111301 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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