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ZINC Item

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53927225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4R)-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)	2.50	8.48	-33.92	1	2	1	22	224.368	4	↓ MOL2 SDF SMILES Flexibase

53927227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4S)-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)	2.50	8.63	-34.98	1	2	1	22	224.368	4	↓ MOL2 SDF SMILES Flexibase

53927228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4R)-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)	2.50	9.02	-31.14	1	2	1	22	224.368	4	↓ MOL2 SDF SMILES Flexibase

53927230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4S)-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)	2.50	9.24	-31.56	1	2	1	22	224.368	4	↓ MOL2 SDF SMILES Flexibase

53927232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-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)	3.19	9.12	-34.23	1	2	1	22	238.395	5	↓ MOL2 SDF SMILES Flexibase

53927234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-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)	3.19	9.27	-35.23	1	2	1	22	238.395	5	↓ MOL2 SDF SMILES Flexibase

53927237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-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)	3.19	9.47	-35.67	1	2	1	22	238.395	5	↓ MOL2 SDF SMILES Flexibase

53927238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-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)	3.19	9.88	-31.87	1	2	1	22	238.395	5	↓ MOL2 SDF SMILES Flexibase

53927241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]-4-propyl-cyclohexanone (2S,4R)-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)	3.75	9.88	-34.35	1	2	1	22	252.422	6	↓ MOL2 SDF SMILES Flexibase

53927243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]-4-propyl-cyclohexanone (2S,4S)-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)	3.75	10.02	-35.58	1	2	1	22	252.422	6	↓ MOL2 SDF SMILES Flexibase

53927245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]-4-propyl-cyclohexanone (2R,4R)-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)	3.75	9.98	-36.07	1	2	1	22	252.422	6	↓ MOL2 SDF SMILES Flexibase

53927247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]-4-propyl-cyclohexanone (2R,4S)-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)	3.75	10.42	-36.21	1	2	1	22	252.422	6	↓ MOL2 SDF SMILES Flexibase

53927249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[[(1S)-1…

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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)	3.83	9.95	-35.34	1	2	1	22	266.449	5	↓ MOL2 SDF SMILES Flexibase

53927251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[[(1R)-1-cyclopropylethyl]-methyl-amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[[(1R)-1…

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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)	3.83	10.71	-32.01	1	2	1	22	266.449	5	↓ MOL2 SDF SMILES Flexibase

53927982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-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)	2.17	8.73	-37.14	1	2	1	22	210.341	4	↓ MOL2 SDF SMILES Flexibase

53927984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2S,4S)-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)	2.17	8.51	-37.8	1	2	1	22	210.341	4	↓ MOL2 SDF SMILES Flexibase

53927986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[cyclopropylmethyl(me…

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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)	2.17	8.5	-36.75	1	2	1	22	210.341	4	↓ MOL2 SDF SMILES Flexibase

53927988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2R,4S)-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)	2.17	8.71	-37.14	1	2	1	22	210.341	4	↓ MOL2 SDF SMILES Flexibase

53927990

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.86	9.37	-37.56	1	2	1	22	224.368	5	↓ MOL2 SDF SMILES Flexibase

53927992

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.86	9.17	-38.01	1	2	1	22	224.368	5	↓ MOL2 SDF SMILES Flexibase

53927993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[cyclopropylmethyl(me…

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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)	2.86	9.14	-38.36	1	2	1	22	224.368	5	↓ MOL2 SDF SMILES Flexibase

53927995

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.86	9.35	-37.61	1	2	1	22	224.368	5	↓ MOL2 SDF SMILES Flexibase

53927997

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.42	10.3	-32.88	1	2	1	22	238.395	6	↓ MOL2 SDF SMILES Flexibase

53927999

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.42	9.87	-38.86	1	2	1	22	238.395	6	↓ MOL2 SDF SMILES Flexibase

53928001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-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)	3.42	9.89	-38.72	1	2	1	22	238.395	6	↓ MOL2 SDF SMILES Flexibase

53928003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-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)	3.42	10.33	-32.47	1	2	1	22	238.395	6	↓ MOL2 SDF SMILES Flexibase

53928005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[cyclopropylmethyl(methyl)amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[cyclopr…

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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)	3.50	10.3	-33.32	1	2	1	22	252.422	5	↓ MOL2 SDF SMILES Flexibase

53928006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[cyclopropylmethyl(methyl)amino]methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[[cyclopr…

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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)	3.50	9.88	-39.18	1	2	1	22	252.422	5	↓ MOL2 SDF SMILES Flexibase

53928009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[cyclopropylmethyl(methyl)amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[cyclopr…

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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)	3.50	9.93	-38.73	1	2	1	22	252.422	5	↓ MOL2 SDF SMILES Flexibase

53928010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[cyclopropylmethyl(methyl)amino]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[cyclopr…

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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)	3.50	10.1	-38.32	1	2	1	22	252.422	5	↓ MOL2 SDF SMILES Flexibase

53928783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-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)	3.05	10.33	-31.78	1	2	1	22	238.395	6	↓ MOL2 SDF SMILES Flexibase

53928785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-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)	3.05	9.81	-29.86	1	2	1	22	238.395	6	↓ MOL2 SDF SMILES Flexibase

53928788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-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)	3.74	10.97	-31.86	1	2	1	22	252.422	7	↓ MOL2 SDF SMILES Flexibase

53928790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-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)	3.74	10.18	-37.66	1	2	1	22	252.422	7	↓ MOL2 SDF SMILES Flexibase

53928792

Analogs

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Popular Name: (2S,4R)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-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)	4.29	11.72	-32.19	1	2	1	22	266.449	8	↓ MOL2 SDF SMILES Flexibase

53928794

Analogs

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Popular Name: (2S,4S)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-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)	4.29	11.34	-36.53	1	2	1	22	266.449	8	↓ MOL2 SDF SMILES Flexibase

53928796

Analogs

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Popular Name: (2R,4R)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-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)	4.29	10.73	-37.22	1	2	1	22	266.449	8	↓ MOL2 SDF SMILES Flexibase

53928798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[cyclopropylmethyl(propyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-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)	4.29	11.11	-34.16	1	2	1	22	266.449	8	↓ MOL2 SDF SMILES Flexibase

53929826

Analogs

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Popular Name: (2S,4R)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-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)	2.49	9.06	-27.51	1	3	1	31	268.421	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	7.9	-4.68	0	3	0	30	267.413	7	↓ MOL2 SDF SMILES Flexibase

53929828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-methyl-cyclohexanone (2S,4S)-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)	2.49	8.47	-34.93	1	3	1	31	268.421	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	6.44	-7.58	0	3	0	30	267.413	7	↓ MOL2 SDF SMILES Flexibase

53929830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-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)	2.49	8.33	-29.38	1	3	1	31	268.421	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	6.89	-6.82	0	3	0	30	267.413	7	↓ MOL2 SDF SMILES Flexibase

53929832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-methyl-cyclohexanone (2R,4S)-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)	2.49	8.65	-29.73	1	3	1	31	268.421	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	7.14	-6.82	0	3	0	30	267.413	7	↓ MOL2 SDF SMILES Flexibase

53929834

Analogs

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Popular Name: (2S,4R)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-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)	3.17	9.48	-31.43	1	3	1	31	282.448	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.74	-5.7	0	3	0	30	281.44	8	↓ MOL2 SDF SMILES Flexibase

53929836

Analogs

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Popular Name: (2S,4S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-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)	3.17	9.11	-35.24	1	3	1	31	282.448	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.08	-7.5	0	3	0	30	281.44	8	↓ MOL2 SDF SMILES Flexibase

53929838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-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)	3.17	8.92	-35.95	1	3	1	31	282.448	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	6.79	-7.03	0	3	0	30	281.44	8	↓ MOL2 SDF SMILES Flexibase

53929839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-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)	3.17	10.04	-29.51	1	3	1	31	282.448	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	8.41	-4.6	0	3	0	30	281.44	8	↓ MOL2 SDF SMILES Flexibase

53929841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-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)	3.73	10.24	-31.65	1	3	1	31	296.475	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	8.49	-5.69	0	3	0	30	295.467	9	↓ MOL2 SDF SMILES Flexibase

53929844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-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)	3.73	9.86	-35.61	1	3	1	31	296.475	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	7.83	-7.48	0	3	0	30	295.467	9	↓ MOL2 SDF SMILES Flexibase

53929846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-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)	3.73	9.9	-36.81	1	3	1	31	296.475	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	7.62	-7.08	0	3	0	30	295.467	9	↓ MOL2 SDF SMILES Flexibase

53929848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-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)	3.73	10.04	-30.13	1	3	1	31	296.475	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	8.54	-6.75	0	3	0	30	295.467	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 116227
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 = 116227 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116227&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "116227"        

    });
</script>

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