ZINC 12

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)	3.10	8.48	-119.47	4	3	2	45	288.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	8.07	-34.5	3	3	1	44	287.427	4	↓ MOL2 SDF SMILES Flexibase

52419340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-N-methyl-cyclohexanamine N-[[3-(aminomethyl)benzofuran-2-…

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)	3.32	8.09	-117.79	4	3	2	45	274.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	7.69	-36.97	3	3	1	44	273.4	4	↓ MOL2 SDF SMILES Flexibase

52419365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[3-(methylaminomethyl)benzofuran-2-yl]methyl]cyclohexanamine N-methyl-N-[[3-(methylaminomethy…

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)	3.70	9.97	-111.41	3	3	2	34	288.435	5	↓ MOL2 SDF SMILES Flexibase

52420094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-N-ethyl-cyclohexanamine N-[[3-(aminomethyl)benzofuran-2-…

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)	3.70	8.08	-112.13	4	3	2	45	288.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	7.67	-32.76	3	3	1	44	287.427	5	↓ MOL2 SDF SMILES Flexibase

52513864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-N,3-dimethyl-cyclohexanamine (1S,3R)-N-[[3-(aminomethyl)benzo…

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)	3.33	8.7	-119.04	4	3	2	45	288.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	8.3	-37.59	3	3	1	44	287.427	4	↓ MOL2 SDF SMILES Flexibase

52513866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-N,3-dimethyl-cyclohexanamine (1S,3S)-N-[[3-(aminomethyl)benzo…

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)	3.33	8.08	-120.24	4	3	2	45	288.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.68	-37.93	3	3	1	44	287.427	4	↓ MOL2 SDF SMILES Flexibase

52513868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-N,3-dimethyl-cyclohexanamine (1R,3R)-N-[[3-(aminomethyl)benzo…

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)	3.33	8.09	-120.24	4	3	2	45	288.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.69	-37.94	3	3	1	44	287.427	4	↓ MOL2 SDF SMILES Flexibase

52513871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-N,3-dimethyl-cyclohexanamine (1R,3S)-N-[[3-(aminomethyl)benzo…

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)	3.33	8.69	-118.97	4	3	2	45	288.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	8.29	-37.5	3	3	1	44	287.427	4	↓ MOL2 SDF SMILES Flexibase

52546789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-N,2-dimethyl-cyclohexanamine (1S,2R)-N-[[3-(aminomethyl)benzo…

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)	3.56	8.19	-120.04	4	3	2	45	288.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	7.79	-34.04	3	3	1	44	287.427	4	↓ MOL2 SDF SMILES Flexibase

52546790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-N,2-dimethyl-cyclohexanamine (1S,2S)-N-[[3-(aminomethyl)benzo…

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)	3.56	8.37	-114.87	4	3	2	45	288.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	7.97	-32.43	3	3	1	44	287.427	4	↓ MOL2 SDF SMILES Flexibase

52546791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-N,2-dimethyl-cyclohexanamine (1R,2R)-N-[[3-(aminomethyl)benzo…

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)	3.56	8.52	-118.82	4	3	2	45	288.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	8.12	-33.21	3	3	1	44	287.427	4	↓ MOL2 SDF SMILES Flexibase

52546792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-N,2-dimethyl-cyclohexanamine (1R,2S)-N-[[3-(aminomethyl)benzo…

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)	3.56	8.4	-115.06	4	3	2	45	288.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	8	-32.68	3	3	1	44	287.427	4	↓ MOL2 SDF SMILES Flexibase

70110479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-N-(benzofuran-2-ylmethyl)-2,4-dimethyl-cyclohexanamine (1S,2R,4R)-N-(benzofuran-2-ylmet…

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)	4.21	9.67	-38.53	2	2	1	30	258.385	3	↓ MOL2 SDF SMILES Flexibase

70110480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-N-(benzofuran-2-ylmethyl)-2,4-dimethyl-cyclohexanamine (1S,2R,4S)-N-(benzofuran-2-ylmet…

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)	4.21	9.26	-40.64	2	2	1	30	258.385	3	↓ MOL2 SDF SMILES Flexibase

70110481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-N-(benzofuran-2-ylmethyl)-2,4-dimethyl-cyclohexanamine (1R,2R,4R)-N-(benzofuran-2-ylmet…

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)	4.21	9.46	-40.32	2	2	1	30	258.385	3	↓ MOL2 SDF SMILES Flexibase

70110482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-N-(benzofuran-2-ylmethyl)-2,4-dimethyl-cyclohexanamine (1R,2R,4S)-N-(benzofuran-2-ylmet…

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)	4.21	9.23	-40.46	2	2	1	30	258.385	3	↓ MOL2 SDF SMILES Flexibase

70111091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-N-[(1S)-1-(benzofuran-2-yl)ethyl]-2,4-dimethyl-cyclohexanamine (1S,2R,4R)-N-[(1S)-1-(benzofuran…

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)	4.77	10.17	-34.68	2	2	1	30	272.412	3	↓ MOL2 SDF SMILES Flexibase

70111092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-N-[(1S)-1-(benzofuran-2-yl)ethyl]-2,4-dimethyl-cyclohexanamine (1S,2R,4S)-N-[(1S)-1-(benzofuran…

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)	4.77	9.75	-36.57	2	2	1	30	272.412	3	↓ MOL2 SDF SMILES Flexibase

70111093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-N-[(1S)-1-(benzofuran-2-yl)ethyl]-2,4-dimethyl-cyclohexanamine (1R,2R,4R)-N-[(1S)-1-(benzofuran…

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)	4.77	10.01	-37.25	2	2	1	30	272.412	3	↓ MOL2 SDF SMILES Flexibase

70111094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-N-[(1S)-1-(benzofuran-2-yl)ethyl]-2,4-dimethyl-cyclohexanamine (1R,2R,4S)-N-[(1S)-1-(benzofuran…

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)	4.77	9.79	-37.17	2	2	1	30	272.412	3	↓ MOL2 SDF SMILES Flexibase

70111443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-N-[(1S)-1-(5-bromobenzofuran-2-yl)ethyl]-2,4-dimethyl-cyclohexanamine (1S,2R,4R)-N-[(1S)-1-(5-bromoben…

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)	5.56	10.77	-36.82	2	2	1	30	351.308	3	↓ MOL2 SDF SMILES Flexibase

70111444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-N-[(1S)-1-(5-bromobenzofuran-2-yl)ethyl]-2,4-dimethyl-cyclohexanamine (1S,2R,4S)-N-[(1S)-1-(5-bromoben…

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)	5.56	10.35	-38.79	2	2	1	30	351.308	3	↓ MOL2 SDF SMILES Flexibase

70111445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-N-[(1S)-1-(5-bromobenzofuran-2-yl)ethyl]-2,4-dimethyl-cyclohexanamine (1R,2R,4R)-N-[(1S)-1-(5-bromoben…

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)	5.56	10.61	-39.36	2	2	1	30	351.308	3	↓ MOL2 SDF SMILES Flexibase

70111446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-N-[(1S)-1-(5-bromobenzofuran-2-yl)ethyl]-2,4-dimethyl-cyclohexanamine (1R,2R,4S)-N-[(1S)-1-(5-bromoben…

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)	5.56	10.4	-39.32	2	2	1	30	351.308	3	↓ MOL2 SDF SMILES Flexibase

70112273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2,4-dimethyl-N-[(1R)-1-(3-methylbenzofuran-2-yl)ethyl]cyclohexanamine (1R,2S,4S)-2,4-dimethyl-N-[(1R)-…

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)	5.15	10.75	-34.3	2	2	1	30	286.439	3	↓ MOL2 SDF SMILES Flexibase

70112274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2,4-dimethyl-N-[(1S)-1-(3-methylbenzofuran-2-yl)ethyl]cyclohexanamine (1R,2S,4S)-2,4-dimethyl-N-[(1S)-…

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)	5.15	10.78	-33.83	2	2	1	30	286.439	3	↓ MOL2 SDF SMILES Flexibase

70112275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2,4-dimethyl-N-[(1R)-1-(3-methylbenzofuran-2-yl)ethyl]cyclohexanamine (1S,2S,4S)-2,4-dimethyl-N-[(1R)-…

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)	5.15	10.6	-36.89	2	2	1	30	286.439	3	↓ MOL2 SDF SMILES Flexibase

70112276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2,4-dimethyl-N-[(1S)-1-(3-methylbenzofuran-2-yl)ethyl]cyclohexanamine (1S,2S,4S)-2,4-dimethyl-N-[(1S)-…

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)	5.15	10.52	-35.74	2	2	1	30	286.439	3	↓ MOL2 SDF SMILES Flexibase

70112543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-N-[(7-methoxybenzofuran-2-yl)methyl]-2,4-dimethyl-cyclohexanamine (1S,2R,4R)-N-[(7-methoxybenzofur…

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)	4.22	8.94	-40.21	2	3	1	39	288.411	4	↓ MOL2 SDF SMILES Flexibase

70112544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-N-[(7-methoxybenzofuran-2-yl)methyl]-2,4-dimethyl-cyclohexanamine (1S,2R,4S)-N-[(7-methoxybenzofur…

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)	4.22	8.53	-42.31	2	3	1	39	288.411	4	↓ MOL2 SDF SMILES Flexibase

70112545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-N-[(7-methoxybenzofuran-2-yl)methyl]-2,4-dimethyl-cyclohexanamine (1R,2R,4R)-N-[(7-methoxybenzofur…

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)	4.22	8.74	-42.12	2	3	1	39	288.411	4	↓ MOL2 SDF SMILES Flexibase

70112546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-N-[(7-methoxybenzofuran-2-yl)methyl]-2,4-dimethyl-cyclohexanamine (1R,2R,4S)-N-[(7-methoxybenzofur…

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)	4.22	8.5	-42.22	2	3	1	39	288.411	4	↓ MOL2 SDF SMILES Flexibase

37201497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[(1R)-1-(3-methylbenzofuran-2-yl)ethyl]cyclohexanamine 4-methyl-N-[(1R)-1-(3-methylbenz…

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)	4.67	9.67	-36.77	2	2	1	30	272.412	3	↓ MOL2 SDF SMILES Flexibase

37201498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[(1S)-1-(3-methylbenzofuran-2-yl)ethyl]cyclohexanamine 4-methyl-N-[(1S)-1-(3-methylbenz…

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)	4.67	9.7	-37.61	2	2	1	30	272.412	3	↓ MOL2 SDF SMILES Flexibase

37201815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R)-1-(3-methylbenzofuran-2-yl)ethyl]amino]cyclohexanol 4-[[(1R)-1-(3-methylbenzofuran-2…

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)	3.28	6.08	-36.78	3	3	1	50	274.384	3	↓ MOL2 SDF SMILES Flexibase

37201817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S)-1-(3-methylbenzofuran-2-yl)ethyl]amino]cyclohexanol 4-[[(1S)-1-(3-methylbenzofuran-2…

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)	3.28	6.11	-36.28	3	3	1	50	274.384	3	↓ MOL2 SDF SMILES Flexibase

37211377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methyl-N-[(1R)-1-(3-methylbenzofuran-2-yl)ethyl]cyclohexanamine (1R,2S)-2-methyl-N-[(1R)-1-(3-me…

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)	5.14	9.74	-35.42	2	2	1	30	272.412	3	↓ MOL2 SDF SMILES Flexibase

37211378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methyl-N-[(1S)-1-(3-methylbenzofuran-2-yl)ethyl]cyclohexanamine (1R,2S)-2-methyl-N-[(1S)-1-(3-me…

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)	5.14	9.79	-36.11	2	2	1	30	272.412	3	↓ MOL2 SDF SMILES Flexibase

37211379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methyl-N-[(1R)-1-(3-methylbenzofuran-2-yl)ethyl]cyclohexanamine (1S,2S)-2-methyl-N-[(1R)-1-(3-me…

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)	5.14	9.99	-36.2	2	2	1	30	272.412	3	↓ MOL2 SDF SMILES Flexibase

37211380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methyl-N-[(1S)-1-(3-methylbenzofuran-2-yl)ethyl]cyclohexanamine (1S,2S)-2-methyl-N-[(1S)-1-(3-me…

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)	5.14	9.91	-35.07	2	2	1	30	272.412	3	↓ MOL2 SDF SMILES Flexibase

37214821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,3S)-2,3-dimethyl-N-[(1R)-1-(3-methylbenzofuran-2-yl)ethyl]cyclohexanamine (1R,2S,3S)-2,3-dimethyl-N-[(1R)-…

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)	5.38	10.21	-35.95	2	2	1	30	286.439	3	↓ MOL2 SDF SMILES Flexibase

37214822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,3S)-2,3-dimethyl-N-[(1S)-1-(3-methylbenzofuran-2-yl)ethyl]cyclohexanamine (1R,2S,3S)-2,3-dimethyl-N-[(1S)-…

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)	5.38	10.25	-36.55	2	2	1	30	286.439	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15401
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 = 15401 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15401&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": "15401"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations