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ZINC Item

Suppliers, Protomers, & Similar Substances

53925074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methyl-2-[(N-methylanilino)methyl]cyclohexanone (2S,4R)-4-methyl-2-[(N-methylani…

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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)	3.00	8.84	-4.55	0	2	0	20	231.339	3	↓ MOL2 SDF SMILES Flexibase

53925076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-[(N-methylanilino)methyl]cyclohexanone (2S,4S)-4-methyl-2-[(N-methylani…

Find On: PubMed — Wikipedia — Google

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)	3.00	8.64	-8.24	0	2	0	20	231.339	3	↓ MOL2 SDF SMILES Flexibase

53925078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[(N-methylanilino)methyl]cyclohexanone (2R,4R)-4-methyl-2-[(N-methylani…

Find On: PubMed — Wikipedia — Google

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)	3.00	8.35	-4.73	0	2	0	20	231.339	3	↓ MOL2 SDF SMILES Flexibase

53925080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[(N-methylanilino)methyl]cyclohexanone (2R,4S)-4-methyl-2-[(N-methylani…

Find On: PubMed — Wikipedia — Google

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)	3.00	8.57	-4.81	0	2	0	20	231.339	3	↓ MOL2 SDF SMILES Flexibase

53925082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[(N-methylanilino)methyl]cyclohexanone (2S,4R)-4-ethyl-2-[(N-methylanil…

Find On: PubMed — Wikipedia — Google

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)	3.68	9.48	-4.51	0	2	0	20	245.366	4	↓ MOL2 SDF SMILES Flexibase

53925084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[(N-methylanilino)methyl]cyclohexanone (2S,4S)-4-ethyl-2-[(N-methylanil…

Find On: PubMed — Wikipedia — Google

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)	3.68	9.28	-8.09	0	2	0	20	245.366	4	↓ MOL2 SDF SMILES Flexibase

53925086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[(N-methylanilino)methyl]cyclohexanone (2R,4R)-4-ethyl-2-[(N-methylanil…

Find On: PubMed — Wikipedia — Google

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)	3.68	9.15	-7.39	0	2	0	20	245.366	4	↓ MOL2 SDF SMILES Flexibase

53925088

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[(N-methylanilino)methyl]cyclohexanone (2R,4S)-4-ethyl-2-[(N-methylanil…

Find On: PubMed — Wikipedia — Google

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)	3.68	9.21	-4.7	0	2	0	20	245.366	4	↓ MOL2 SDF SMILES Flexibase

53925091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(N-methylanilino)methyl]-4-propyl-cyclohexanone (2S,4R)-2-[(N-methylanilino)meth…

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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)	4.24	10.24	-4.53	0	2	0	20	259.393	5	↓ MOL2 SDF SMILES Flexibase

53925092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[(N-methylanilino)methyl]-4-propyl-cyclohexanone (2S,4S)-2-[(N-methylanilino)meth…

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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)	4.24	10.04	-8.12	0	2	0	20	259.393	5	↓ MOL2 SDF SMILES Flexibase

53925094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(N-methylanilino)methyl]-4-propyl-cyclohexanone (2R,4R)-2-[(N-methylanilino)meth…

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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)	4.24	9.91	-7.45	0	2	0	20	259.393	5	↓ MOL2 SDF SMILES Flexibase

53925096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(N-methylanilino)methyl]-4-propyl-cyclohexanone (2R,4S)-2-[(N-methylanilino)meth…

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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)	4.24	9.97	-4.71	0	2	0	20	259.393	5	↓ MOL2 SDF SMILES Flexibase

53925098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[(N-methylanilino)methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[(N-methy…

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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)	4.33	10.24	-4.35	0	2	0	20	273.42	4	↓ MOL2 SDF SMILES Flexibase

53925100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[(N-methylanilino)methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[(N-methy…

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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)	4.33	10.05	-7.96	0	2	0	20	273.42	4	↓ MOL2 SDF SMILES Flexibase

53925101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[(N-methylanilino)methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[(N-methy…

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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)	4.33	9.92	-7.25	0	2	0	20	273.42	4	↓ MOL2 SDF SMILES Flexibase

53925103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[(N-methylanilino)methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[(N-methy…

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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)	4.33	9.98	-4.49	0	2	0	20	273.42	4	↓ MOL2 SDF SMILES Flexibase

53925441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(4-hydroxy-N-methyl-anilino)methyl]-4-methyl-cyclohexanone (2S,4R)-2-[(4-hydroxy-N-methyl-a…

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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)	2.52	5.98	-5.97	1	3	0	41	247.338	3	↓ MOL2 SDF SMILES Flexibase

53925443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[(4-hydroxy-N-methyl-anilino)methyl]-4-methyl-cyclohexanone (2S,4S)-2-[(4-hydroxy-N-methyl-a…

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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)	2.52	5.79	-10.15	1	3	0	41	247.338	3	↓ MOL2 SDF SMILES Flexibase

53925445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(4-hydroxy-N-methyl-anilino)methyl]-4-methyl-cyclohexanone (2R,4R)-2-[(4-hydroxy-N-methyl-a…

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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)	2.52	5.49	-6.45	1	3	0	41	247.338	3	↓ MOL2 SDF SMILES Flexibase

53925446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(4-hydroxy-N-methyl-anilino)methyl]-4-methyl-cyclohexanone (2R,4S)-2-[(4-hydroxy-N-methyl-a…

Find On: PubMed — Wikipedia — Google

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)	2.52	5.71	-6.51	1	3	0	41	247.338	3	↓ MOL2 SDF SMILES Flexibase

53925449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[(4-hydroxy-N-methyl-anilino)methyl]cyclohexanone (2S,4R)-4-ethyl-2-[(4-hydroxy-N-…

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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)	3.21	6.62	-5.96	1	3	0	41	261.365	4	↓ MOL2 SDF SMILES Flexibase

53925451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[(4-hydroxy-N-methyl-anilino)methyl]cyclohexanone (2S,4S)-4-ethyl-2-[(4-hydroxy-N-…

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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)	3.21	6.43	-10.03	1	3	0	41	261.365	4	↓ MOL2 SDF SMILES Flexibase

53925452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[(4-hydroxy-N-methyl-anilino)methyl]cyclohexanone (2R,4R)-4-ethyl-2-[(4-hydroxy-N-…

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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)	3.21	6.3	-8.79	1	3	0	41	261.365	4	↓ MOL2 SDF SMILES Flexibase

53925454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[(4-hydroxy-N-methyl-anilino)methyl]cyclohexanone (2R,4S)-4-ethyl-2-[(4-hydroxy-N-…

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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)	3.21	6.35	-6.45	1	3	0	41	261.365	4	↓ MOL2 SDF SMILES Flexibase

53925456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(4-hydroxy-N-methyl-anilino)methyl]-4-propyl-cyclohexanone (2S,4R)-2-[(4-hydroxy-N-methyl-a…

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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)	3.76	7.38	-6	1	3	0	41	275.392	5	↓ MOL2 SDF SMILES Flexibase

53925458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[(4-hydroxy-N-methyl-anilino)methyl]-4-propyl-cyclohexanone (2S,4S)-2-[(4-hydroxy-N-methyl-a…

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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)	3.76	7.18	-10.07	1	3	0	41	275.392	5	↓ MOL2 SDF SMILES Flexibase

53925461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(4-hydroxy-N-methyl-anilino)methyl]-4-propyl-cyclohexanone (2R,4R)-2-[(4-hydroxy-N-methyl-a…

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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)	3.76	7.05	-8.93	1	3	0	41	275.392	5	↓ MOL2 SDF SMILES Flexibase

53925463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(4-hydroxy-N-methyl-anilino)methyl]-4-propyl-cyclohexanone (2R,4S)-2-[(4-hydroxy-N-methyl-a…

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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)	3.76	7.1	-6.48	1	3	0	41	275.392	5	↓ MOL2 SDF SMILES Flexibase

53925466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[(4-hydroxy-N-methyl-anilino)methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[(4-hydro…

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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)	3.85	7.38	-5.8	1	3	0	41	289.419	4	↓ MOL2 SDF SMILES Flexibase

53925468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[(4-hydroxy-N-methyl-anilino)methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[(4-hydro…

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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)	3.85	7.19	-9.88	1	3	0	41	289.419	4	↓ MOL2 SDF SMILES Flexibase

53925470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[(4-hydroxy-N-methyl-anilino)methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[(4-hydro…

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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)	3.85	7.06	-8.68	1	3	0	41	289.419	4	↓ MOL2 SDF SMILES Flexibase

53925472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[(4-hydroxy-N-methyl-anilino)methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[(4-hydro…

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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)	3.85	7.11	-6.27	1	3	0	41	289.419	4	↓ MOL2 SDF SMILES Flexibase

53925694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(N-ethyl-2-methyl-anilino)methyl]-4-methyl-cyclohexanone (2S,4R)-2-[(N-ethyl-2-methyl-ani…

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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)	3.78	10.79	-5.04	0	2	0	20	259.393	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	10.91	-26.45	1	2	1	22	260.401	4	↓ MOL2 SDF SMILES Flexibase

53925696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(N-ethyl-2-methyl-anilino)methyl]-4-methyl-cyclohexanone (2R,4R)-2-[(N-ethyl-2-methyl-ani…

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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)	3.78	9.99	-5.47	0	2	0	20	259.393	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	10.67	-28.81	1	2	1	22	260.401	4	↓ MOL2 SDF SMILES Flexibase

53925936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(N-ethylanilino)methyl]-4-methyl-cyclohexanone (2S,4R)-2-[(N-ethylanilino)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	9.71	-5.79	0	2	0	20	245.366	4	↓ MOL2 SDF SMILES Flexibase

53925938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(N-ethylanilino)methyl]-4-methyl-cyclohexanone (2R,4R)-2-[(N-ethylanilino)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	9.23	-4.57	0	2	0	20	245.366	4	↓ MOL2 SDF SMILES Flexibase

53925940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[(N-ethylanilino)methyl]cyclohexanone (2S,4R)-4-ethyl-2-[(N-ethylanili…

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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)	4.06	10.31	-5.83	0	2	0	20	259.393	5	↓ MOL2 SDF SMILES Flexibase

53925942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[(N-ethylanilino)methyl]cyclohexanone (2S,4S)-4-ethyl-2-[(N-ethylanili…

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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)	4.06	9.9	-7.57	0	2	0	20	259.393	5	↓ MOL2 SDF SMILES Flexibase

53925944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[(N-ethylanilino)methyl]cyclohexanone (2R,4R)-4-ethyl-2-[(N-ethylanili…

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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)	4.06	10.08	-7.11	0	2	0	20	259.393	5	↓ MOL2 SDF SMILES Flexibase

53925946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[(N-ethylanilino)methyl]cyclohexanone (2R,4S)-4-ethyl-2-[(N-ethylanili…

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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)	4.06	10.1	-4.55	0	2	0	20	259.393	5	↓ MOL2 SDF SMILES Flexibase

53928019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(N-ethyl-3-methyl-anilino)methyl]-4-methyl-cyclohexanone (2S,4R)-2-[(N-ethyl-3-methyl-ani…

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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)	3.80	10.37	-6	0	2	0	20	259.393	4	↓ MOL2 SDF SMILES Flexibase

53928021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(N-ethyl-3-methyl-anilino)methyl]-4-methyl-cyclohexanone (2R,4R)-2-[(N-ethyl-3-methyl-ani…

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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)	3.80	9.9	-4.72	0	2	0	20	259.393	4	↓ MOL2 SDF SMILES Flexibase

53928524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(N-ethyl-3-fluoro-anilino)methyl]-4-methyl-cyclohexanone (2S,4R)-2-[(N-ethyl-3-fluoro-ani…

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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	9.77	-6.25	0	2	0	20	263.356	4	↓ MOL2 SDF SMILES Flexibase

53928526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(N-ethyl-3-fluoro-anilino)methyl]-4-methyl-cyclohexanone (2R,4R)-2-[(N-ethyl-3-fluoro-ani…

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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	9.3	-5.07	0	2	0	20	263.356	4	↓ MOL2 SDF SMILES Flexibase

53928720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(N-ethyl-4-fluoro-anilino)methyl]-4-methyl-cyclohexanone (2S,4R)-2-[(N-ethyl-4-fluoro-ani…

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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)	3.54	9.78	-6.55	0	2	0	20	263.356	4	↓ MOL2 SDF SMILES Flexibase

53928722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(N-ethyl-4-fluoro-anilino)methyl]-4-methyl-cyclohexanone (2R,4R)-2-[(N-ethyl-4-fluoro-ani…

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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)	3.54	9.3	-5.28	0	2	0	20	263.356	4	↓ MOL2 SDF SMILES Flexibase

53928831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(3-methoxy-N-methyl-anilino)methyl]-4-methyl-cyclohexanone (2S,4R)-2-[(3-methoxy-N-methyl-a…

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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	8.13	-6.8	0	3	0	30	261.365	4	↓ MOL2 SDF SMILES Flexibase

53928833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[(3-methoxy-N-methyl-anilino)methyl]-4-methyl-cyclohexanone (2S,4S)-2-[(3-methoxy-N-methyl-a…

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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	7.93	-10.54	0	3	0	30	261.365	4	↓ MOL2 SDF SMILES Flexibase

53928835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(3-methoxy-N-methyl-anilino)methyl]-4-methyl-cyclohexanone (2R,4R)-2-[(3-methoxy-N-methyl-a…

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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	7.65	-6.14	0	3	0	30	261.365	4	↓ MOL2 SDF SMILES Flexibase

53928837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(3-methoxy-N-methyl-anilino)methyl]-4-methyl-cyclohexanone (2R,4S)-2-[(3-methoxy-N-methyl-a…

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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	-6.17	0	3	0	30	261.365	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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