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)	1.73	5.64	-39.89	4	4	1	60	266.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	4.83	-31.27	3	4	0	66	265.332	5	↓ MOL2 SDF SMILES Flexibase

61453099

Analogs

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Popular Name: N-(4-amino-2-methoxy-phenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide N-(4-amino-2-methoxy-phenyl)-2-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.62	4.92	-38.8	4	5	1	69	278.376	6	↓ MOL2 SDF SMILES Flexibase

61453103

Analogs

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Popular Name: N-(3-amino-4-chloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide N-(3-amino-4-chloro-phenyl)-2-[c…

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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)	2.65	5.97	-43.22	4	4	1	60	282.795	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.15	-31.65	3	4	0	66	281.787	5	↓ MOL2 SDF SMILES Flexibase

61453106

Analogs

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Popular Name: N-(2-aminophenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide N-(2-aminophenyl)-2-[cyclobutylm…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	5.82	-41.61	4	4	1	60	248.35	5	↓ MOL2 SDF SMILES Flexibase

61453111

Analogs

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Popular Name: (2S)-N-(5-amino-2-methoxy-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(5-amino-2-methoxy-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	5.37	-36.28	4	5	1	69	292.403	6	↓ MOL2 SDF SMILES Flexibase

61453113

Analogs

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Popular Name: (2R)-N-(5-amino-2-methoxy-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(5-amino-2-methoxy-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	5.2	-36.78	4	5	1	69	292.403	6	↓ MOL2 SDF SMILES Flexibase

61453119

Analogs

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Popular Name: N-(4-amino-2-methyl-phenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide N-(4-amino-2-methyl-phenyl)-2-[c…

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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)	2.01	6.4	-40.98	4	4	1	60	262.377	5	↓ MOL2 SDF SMILES Flexibase

61453126

Analogs

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Popular Name: N-(2-amino-4-fluoro-phenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide N-(2-amino-4-fluoro-phenyl)-2-[c…

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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)	2.13	5.88	-44.8	4	4	1	60	266.34	5	↓ MOL2 SDF SMILES Flexibase

61453129

Analogs

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Popular Name: N-(2-amino-5-chloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide N-(2-amino-5-chloro-phenyl)-2-[c…

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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)	2.65	6.33	-43.68	4	4	1	60	282.795	5	↓ MOL2 SDF SMILES Flexibase

61453138

Analogs

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Popular Name: N-(3-amino-2-methyl-phenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide N-(3-amino-2-methyl-phenyl)-2-[c…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	6.53	-41.61	4	4	1	60	262.377	5	↓ MOL2 SDF SMILES Flexibase

61453142

Analogs

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Popular Name: (2S)-N-(3-amino-4-fluoro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(3-amino-4-fluoro-phenyl)…

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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)	2.09	5.93	-40.35	4	4	1	60	280.367	5	↓ MOL2 SDF SMILES Flexibase

61453146

Analogs

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Popular Name: (2R)-N-(3-amino-4-fluoro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(3-amino-4-fluoro-phenyl)…

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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)	2.09	5.89	-41.14	4	4	1	60	280.367	5	↓ MOL2 SDF SMILES Flexibase

61453149

Analogs

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Popular Name: (2S)-N-(4-aminophenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(4-aminophenyl)-2-[cyclob…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.60	5.84	-37.16	4	4	1	60	262.377	5	↓ MOL2 SDF SMILES Flexibase

61453153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-aminophenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(4-aminophenyl)-2-[cyclob…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.60	5.79	-37.87	4	4	1	60	262.377	5	↓ MOL2 SDF SMILES Flexibase

61453158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-2-chloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide N-(4-amino-2-chloro-phenyl)-2-[c…

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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)	2.24	6.17	-38.73	4	4	1	60	282.795	5	↓ MOL2 SDF SMILES Flexibase

61453163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3-aminophenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(3-aminophenyl)-2-[cyclob…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	5.84	-37.53	4	4	1	60	262.377	5	↓ MOL2 SDF SMILES Flexibase

61453166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3-aminophenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(3-aminophenyl)-2-[cyclob…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	5.9	-38.41	4	4	1	60	262.377	5	↓ MOL2 SDF SMILES Flexibase

61453185

Analogs

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Popular Name: (2R)-N-(3-amino-2-methyl-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(3-amino-2-methyl-phenyl)…

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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	6.87	-38.32	4	4	1	60	276.404	5	↓ MOL2 SDF SMILES Flexibase

61453189

Analogs

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Popular Name: (2S)-N-(3-amino-2-methyl-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(3-amino-2-methyl-phenyl)…

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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	6.78	-38.77	4	4	1	60	276.404	5	↓ MOL2 SDF SMILES Flexibase

61453192

Analogs

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Popular Name: (2S)-N-(2-amino-4-chloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(2-amino-4-chloro-phenyl)…

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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)	2.61	6.65	-40.11	4	4	1	60	296.822	5	↓ MOL2 SDF SMILES Flexibase

61453197

Analogs

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Popular Name: (2R)-N-(2-amino-4-chloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(2-amino-4-chloro-phenyl)…

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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)	2.61	6.61	-40.86	4	4	1	60	296.822	5	↓ MOL2 SDF SMILES Flexibase

61453211

Analogs

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Popular Name: N-(5-amino-2-methoxy-phenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide N-(5-amino-2-methoxy-phenyl)-2-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.62	4.94	-39.39	4	5	1	69	278.376	6	↓ MOL2 SDF SMILES Flexibase

61453217

Analogs

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Popular Name: (2S)-N-(4-amino-2-chloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(4-amino-2-chloro-phenyl)…

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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)	2.20	6.47	-35.19	4	4	1	60	296.822	5	↓ MOL2 SDF SMILES Flexibase

61453220

Analogs

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Popular Name: (2R)-N-(4-amino-2-chloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(4-amino-2-chloro-phenyl)…

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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)	2.20	6.4	-35.81	4	4	1	60	296.822	5	↓ MOL2 SDF SMILES Flexibase

61453233

Analogs

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Popular Name: (2S)-N-(2-amino-4-fluoro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(2-amino-4-fluoro-phenyl)…

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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)	2.09	6.2	-40.97	4	4	1	60	280.367	5	↓ MOL2 SDF SMILES Flexibase

61453235

Analogs

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Popular Name: (2R)-N-(2-amino-4-fluoro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(2-amino-4-fluoro-phenyl)…

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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)	2.09	6.16	-41.67	4	4	1	60	280.367	5	↓ MOL2 SDF SMILES Flexibase

61453239

Analogs

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Popular Name: (2S)-N-(2-amino-5-chloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(2-amino-5-chloro-phenyl)…

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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)	2.61	6.78	-40.63	4	4	1	60	296.822	5	↓ MOL2 SDF SMILES Flexibase

61453242

Analogs

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Popular Name: (2R)-N-(2-amino-5-chloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(2-amino-5-chloro-phenyl)…

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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)	2.61	6.6	-40.82	4	4	1	60	296.822	5	↓ MOL2 SDF SMILES Flexibase

61453247

Analogs

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Popular Name: N-(3-amino-4-fluoro-phenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide N-(3-amino-4-fluoro-phenyl)-2-[c…

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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)	2.13	5.48	-44.32	4	4	1	60	266.34	5	↓ MOL2 SDF SMILES Flexibase

61453250

Analogs

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Popular Name: N-(2-amino-4-methoxy-phenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide N-(2-amino-4-methoxy-phenyl)-2-[…

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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)	2.02	5.11	-43.83	4	5	1	69	278.376	6	↓ MOL2 SDF SMILES Flexibase

61453253

Analogs

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Popular Name: N-(5-amino-2-methyl-phenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide N-(5-amino-2-methyl-phenyl)-2-[c…

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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)	2.01	6.43	-41.44	4	4	1	60	262.377	5	↓ MOL2 SDF SMILES Flexibase

61453261

Analogs

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Popular Name: (2R)-N-(4-amino-2-methyl-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(4-amino-2-methyl-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	6.82	-37.74	4	4	1	60	276.404	5	↓ MOL2 SDF SMILES Flexibase

61453266

Analogs

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Popular Name: (2S)-N-(4-amino-2-methyl-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(4-amino-2-methyl-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	6.67	-38.08	4	4	1	60	276.404	5	↓ MOL2 SDF SMILES Flexibase

61453277

Analogs

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Popular Name: (2S)-N-(2-amino-4-methoxy-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(2-amino-4-methoxy-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	5.43	-40.09	4	5	1	69	292.403	6	↓ MOL2 SDF SMILES Flexibase

61453283

Analogs

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Popular Name: (2R)-N-(2-amino-4-methoxy-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(2-amino-4-methoxy-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	5.38	-40.83	4	5	1	69	292.403	6	↓ MOL2 SDF SMILES Flexibase

61453286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-amino-4,6-dichloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide N-(2-amino-4,6-dichloro-phenyl)-…

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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)	3.25	7.06	-43	4	4	1	60	317.24	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	6.06	-29.68	3	4	0	66	316.232	5	↓ MOL2 SDF SMILES Flexibase

61453289

Analogs

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Popular Name: (2S)-N-(2-amino-4,6-dichloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(2-amino-4,6-dichloro-phe…

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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)	3.21	7.26	-40.16	4	4	1	60	331.267	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	5.63	-27.79	3	4	0	66	330.259	5	↓ MOL2 SDF SMILES Flexibase

61453292

Analogs

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Popular Name: (2R)-N-(2-amino-4,6-dichloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(2-amino-4,6-dichloro-phe…

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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)	3.21	7.04	-40.16	4	4	1	60	331.267	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	5.51	-27.96	3	4	0	66	330.259	5	↓ MOL2 SDF SMILES Flexibase

61453303

Analogs

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Popular Name: (2S)-N-(5-amino-2-fluoro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(5-amino-2-fluoro-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.69	5.95	-36.24	4	4	1	60	280.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	4.25	-30.08	3	4	0	66	279.359	5	↓ MOL2 SDF SMILES Flexibase

61453307

Analogs

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Popular Name: (2R)-N-(5-amino-2-fluoro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(5-amino-2-fluoro-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.69	5.9	-37.01	4	4	1	60	280.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	4.27	-31.24	3	4	0	66	279.359	5	↓ MOL2 SDF SMILES Flexibase

61453310

Analogs

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Popular Name: (2S)-N-(4-amino-2-methoxy-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(4-amino-2-methoxy-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	5.25	-35.32	4	5	1	69	292.403	6	↓ MOL2 SDF SMILES Flexibase

61453314

Analogs

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Popular Name: (2R)-N-(4-amino-2-methoxy-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(4-amino-2-methoxy-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	5.31	-36.1	4	5	1	69	292.403	6	↓ MOL2 SDF SMILES Flexibase

61453341

Analogs

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Popular Name: (2R)-N-(5-amino-2-methyl-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(5-amino-2-methyl-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	6.77	-38.04	4	4	1	60	276.404	5	↓ MOL2 SDF SMILES Flexibase

61453344

Analogs

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Popular Name: (2S)-N-(5-amino-2-methyl-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(5-amino-2-methyl-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	6.81	-38.55	4	4	1	60	276.404	5	↓ MOL2 SDF SMILES Flexibase

61453355

Analogs

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Popular Name: N-(4-amino-2,6-dichloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]acetamide N-(4-amino-2,6-dichloro-phenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	6.93	-37.98	4	4	1	60	317.24	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.93	-29.19	3	4	0	66	316.232	5	↓ MOL2 SDF SMILES Flexibase

61453360

Analogs

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Popular Name: (2S)-N-(4-amino-2,6-dichloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2S)-N-(4-amino-2,6-dichloro-phe…

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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)	2.81	7.12	-35.03	4	4	1	60	331.267	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	5.51	-28.84	3	4	0	66	330.259	5	↓ MOL2 SDF SMILES Flexibase

61453364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-amino-2,6-dichloro-phenyl)-2-[cyclobutylmethyl(methyl)amino]propanamide (2R)-N-(4-amino-2,6-dichloro-phe…

Find On: PubMed — Wikipedia — Google

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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)	2.81	6.89	-35	4	4	1	60	331.267	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	5.39	-28.05	3	4	0	66	330.259	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 217200
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 = 217200 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=217200&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', {
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