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)	2.70	7.41	-8.34	2	6	0	65	368.481	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	7.82	-28.63	3	6	0	66	369.489	8	↓ MOL2 SDF SMILES Flexibase

69522410

Analogs

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Popular Name: N-[3-[isopropyl(methyl)amino]phenyl]-N'-methyl-N'-[2-(N-methylanilino)ethyl]oxamide N-[3-[isopropyl(methyl)amino]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)	2.95	9.54	-6.84	1	6	0	56	382.508	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	10	-24.76	2	6	0	57	383.516	8	↓ MOL2 SDF SMILES Flexibase

65557191

Analogs

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Popular Name: N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-(N-methylanilino)propyl]oxamide N'-[4-fluoro-3-(trifluoromethyl)…

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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)	3.27	7.38	-7.08	2	5	0	61	397.372	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	6.58	-38.85	1	5	-1	68	396.364	7	↓ MOL2 SDF SMILES Flexibase

67327470

Analogs

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Popular Name: N'-[2-(N-methylanilino)ethyl]-N-[4-[(1R)-1-methylpropoxy]phenyl]oxamide N'-[2-(N-methylanilino)ethyl]-N-…

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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	7.24	-8.48	2	6	0	71	369.465	9	↓ MOL2 SDF SMILES Flexibase

67327471

Analogs

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Popular Name: N'-[2-(N-methylanilino)ethyl]-N-[4-[(1S)-1-methylpropoxy]phenyl]oxamide N'-[2-(N-methylanilino)ethyl]-N-…

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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	7.27	-8.85	2	6	0	71	369.465	9	↓ MOL2 SDF SMILES Flexibase

67327484

Analogs

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Popular Name: N'-(3-allyloxyphenyl)-N-[2-(N-methylanilino)ethyl]oxamide N'-(3-allyloxyphenyl)-N-[2-(N-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)	2.63	6.37	-10.39	2	6	0	71	353.422	9	↓ MOL2 SDF SMILES Flexibase

49244290

Analogs

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Popular Name: N-(3-ethynylphenyl)-N'-[2-(2-nitroanilino)ethyl]oxamide N-(3-ethynylphenyl)-N'-[2-(2-nit…

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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)	1.36	5.91	-15.4	3	8	0	116	352.35	7	↓ MOL2 SDF SMILES Flexibase

49244359

Analogs

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Popular Name: N-(m-tolyl)-N'-[2-(2-nitroanilino)ethyl]oxamide N-(m-tolyl)-N'-[2-(2-nitroanilin…

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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)	2.04	5.4	-12.93	3	8	0	116	342.355	7	↓ MOL2 SDF SMILES Flexibase

49244383

Analogs

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Popular Name: N'-(2-chlorophenyl)-N-[2-(2-nitroanilino)ethyl]oxamide N'-(2-chlorophenyl)-N-[2-(2-nitr…

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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)	2.25	5.36	-12.95	3	8	0	116	362.773	7	↓ MOL2 SDF SMILES Flexibase

49244389

Analogs

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Popular Name: N'-[2-(2-nitroanilino)ethyl]-N-(2,4,6-trimethylphenyl)oxamide N'-[2-(2-nitroanilino)ethyl]-N-(…

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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)	1.88	7.02	-12.73	3	8	0	116	370.409	7	↓ MOL2 SDF SMILES Flexibase

49244396

Analogs

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Popular Name: N'-(3-chlorophenyl)-N-[2-(2-nitroanilino)ethyl]oxamide N'-(3-chlorophenyl)-N-[2-(2-nitr…

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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)	2.27	5.26	-13.54	3	8	0	116	362.773	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.47	-47.18	2	8	-1	122	361.765	7	↓ MOL2 SDF SMILES Flexibase

49244498

Analogs

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Popular Name: N'-(2-fluorophenyl)-N-[2-(2-nitroanilino)ethyl]oxamide N'-(2-fluorophenyl)-N-[2-(2-nitr…

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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)	1.73	4.86	-13.52	3	8	0	116	346.318	7	↓ MOL2 SDF SMILES Flexibase

49244499

Analogs

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Popular Name: N'-(2,4-dichlorophenyl)-N-[2-(2-nitroanilino)ethyl]oxamide N'-(2,4-dichlorophenyl)-N-[2-(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)	2.90	5.87	-11.75	3	8	0	116	397.218	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	5.09	-44.7	2	8	-1	122	396.21	7	↓ MOL2 SDF SMILES Flexibase

49244520

Analogs

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Popular Name: N-(4-isopropylphenyl)-N'-[2-(2-nitroanilino)ethyl]oxamide N-(4-isopropylphenyl)-N'-[2-(2-n…

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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)	3.13	6.64	-12.59	3	8	0	116	370.409	8	↓ MOL2 SDF SMILES Flexibase

49244525

Analogs

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Popular Name: N'-(2,4-difluorophenyl)-N-[2-(2-nitroanilino)ethyl]oxamide N'-(2,4-difluorophenyl)-N-[2-(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)	1.87	4.93	-12.35	3	8	0	116	364.308	7	↓ MOL2 SDF SMILES Flexibase

49244541

Analogs

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Popular Name: N'-(2,5-difluorophenyl)-N-[2-(2-nitroanilino)ethyl]oxamide N'-(2,5-difluorophenyl)-N-[2-(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)	1.87	4.93	-13.14	3	8	0	116	364.308	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	4.1	-49.5	2	8	-1	122	363.3	7	↓ MOL2 SDF SMILES Flexibase

49244551

Analogs

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Popular Name: N'-(2-chloro-4-fluoro-phenyl)-N-[2-(2-nitroanilino)ethyl]oxamide N'-(2-chloro-4-fluoro-phenyl)-N-…

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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)	2.38	5.42	-12.04	3	8	0	116	380.763	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	4.65	-44.38	2	8	-1	122	379.755	7	↓ MOL2 SDF SMILES Flexibase

49244560

Analogs

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Popular Name: N'-(3-chloro-4-fluoro-phenyl)-N-[2-(2-nitroanilino)ethyl]oxamide N'-(3-chloro-4-fluoro-phenyl)-N-…

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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)	2.38	5.31	-14.13	3	8	0	116	380.763	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	4.52	-43.45	2	8	-1	122	379.755	7	↓ MOL2 SDF SMILES Flexibase

49244639

Analogs

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Popular Name: N-(3-fluoro-4-methyl-phenyl)-N'-[2-(2-nitroanilino)ethyl]oxamide N-(3-fluoro-4-methyl-phenyl)-N'-…

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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)	2.16	5.43	-14.37	3	8	0	116	360.345	7	↓ MOL2 SDF SMILES Flexibase

49244678

Analogs

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Popular Name: N-(2-fluoro-4-methyl-phenyl)-N'-[2-(2-nitroanilino)ethyl]oxamide N-(2-fluoro-4-methyl-phenyl)-N'-…

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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)	2.16	5.51	-13.06	3	8	0	116	360.345	7	↓ MOL2 SDF SMILES Flexibase

49244706

Analogs

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Popular Name: N-(3-ethylphenyl)-N'-[2-(2-nitroanilino)ethyl]oxamide N-(3-ethylphenyl)-N'-[2-(2-nitro…

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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)	2.51	6.17	-12.72	3	8	0	116	356.382	8	↓ MOL2 SDF SMILES Flexibase

49244759

Analogs

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Popular Name: N-(5-chloro-2-methyl-phenyl)-N'-[2-(2-nitroanilino)ethyl]oxamide N-(5-chloro-2-methyl-phenyl)-N'-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	6.13	-13.13	3	8	0	116	376.8	7	↓ MOL2 SDF SMILES Flexibase

49244904

Analogs

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Popular Name: N-(2-ethylphenyl)-N'-[2-(2-nitroanilino)ethyl]oxamide N-(2-ethylphenyl)-N'-[2-(2-nitro…

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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)	2.48	6.39	-12.52	3	8	0	116	356.382	8	↓ MOL2 SDF SMILES Flexibase

49245204

Analogs

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Popular Name: N-(3-isopropylphenyl)-N'-[2-(2-nitroanilino)ethyl]oxamide N-(3-isopropylphenyl)-N'-[2-(2-n…

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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)	3.10	6.63	-12.47	3	8	0	116	370.409	8	↓ MOL2 SDF SMILES Flexibase

49245355

Analogs

4905123

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Popular Name: N'-(3,5-difluorophenyl)-N-[2-(2-nitroanilino)ethyl]oxamide N'-(3,5-difluorophenyl)-N-[2-(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)	1.87	4.87	-12.5	3	8	0	116	364.308	7	↓ MOL2 SDF SMILES Flexibase

41645831

Analogs

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Popular Name: N'-(3-ethynylphenyl)-N-[(2S)-2-(N-methylanilino)propyl]oxamide N'-(3-ethynylphenyl)-N-[(2S)-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	7.57	-10	2	5	0	61	335.407	6	↓ MOL2 SDF SMILES Flexibase

41645834

Analogs

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Popular Name: N'-(3-ethynylphenyl)-N-[(2R)-2-(N-methylanilino)propyl]oxamide N'-(3-ethynylphenyl)-N-[(2R)-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	7.51	-10.42	2	5	0	61	335.407	6	↓ MOL2 SDF SMILES Flexibase

41646076

Analogs

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Popular Name: N-(2,5-dimethylphenyl)-N'-[(2R)-2-(N-methylanilino)propyl]oxamide N-(2,5-dimethylphenyl)-N'-[(2R)-…

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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)	3.11	7.91	-7.47	2	5	0	61	339.439	6	↓ MOL2 SDF SMILES Flexibase

41646079

Analogs

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Popular Name: N-(2,5-dimethylphenyl)-N'-[(2S)-2-(N-methylanilino)propyl]oxamide N-(2,5-dimethylphenyl)-N'-[(2S)-…

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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)	3.11	7.83	-7.54	2	5	0	61	339.439	6	↓ MOL2 SDF SMILES Flexibase

41646107

Analogs

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Popular Name: N'-(3-bromophenyl)-N-[(2S)-2-(N-methylanilino)propyl]oxamide N'-(3-bromophenyl)-N-[(2S)-2-(N-…

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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)	3.07	6.99	-8.06	2	5	0	61	390.281	6	↓ MOL2 SDF SMILES Flexibase

41646110

Analogs

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Popular Name: N'-(3-bromophenyl)-N-[(2R)-2-(N-methylanilino)propyl]oxamide N'-(3-bromophenyl)-N-[(2R)-2-(N-…

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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)	3.07	6.94	-8.38	2	5	0	61	390.281	6	↓ MOL2 SDF SMILES Flexibase

41646113

Analogs

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Popular Name: N'-[(2R)-2-(N-methylanilino)propyl]-N-(m-tolyl)oxamide N'-[(2R)-2-(N-methylanilino)prop…

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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)	2.70	7.06	-7.38	2	5	0	61	325.412	6	↓ MOL2 SDF SMILES Flexibase

41646116

Analogs

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Popular Name: N'-[(2S)-2-(N-methylanilino)propyl]-N-(m-tolyl)oxamide N'-[(2S)-2-(N-methylanilino)prop…

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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)	2.70	7.03	-7.28	2	5	0	61	325.412	6	↓ MOL2 SDF SMILES Flexibase

41646138

Analogs

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Popular Name: N-(2,3-dimethylphenyl)-N'-[(2R)-2-(N-methylanilino)propyl]oxamide N-(2,3-dimethylphenyl)-N'-[(2R)-…

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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)	3.08	7.8	-7.48	2	5	0	61	339.439	6	↓ MOL2 SDF SMILES Flexibase

41646141

Analogs

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Popular Name: N-(2,3-dimethylphenyl)-N'-[(2S)-2-(N-methylanilino)propyl]oxamide N-(2,3-dimethylphenyl)-N'-[(2S)-…

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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)	3.08	7.72	-7.5	2	5	0	61	339.439	6	↓ MOL2 SDF SMILES Flexibase

41646144

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Popular Name: N-(2,4-dimethylphenyl)-N'-[(2R)-2-(N-methylanilino)propyl]oxamide N-(2,4-dimethylphenyl)-N'-[(2R)-…

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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)	3.11	7.94	-7.34	2	5	0	61	339.439	6	↓ MOL2 SDF SMILES Flexibase

41646147

Analogs

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Popular Name: N-(2,4-dimethylphenyl)-N'-[(2S)-2-(N-methylanilino)propyl]oxamide N-(2,4-dimethylphenyl)-N'-[(2S)-…

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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)	3.11	7.87	-7.38	2	5	0	61	339.439	6	↓ MOL2 SDF SMILES Flexibase

41646150

Analogs

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Popular Name: N-(3,4-dimethylphenyl)-N'-[(2R)-2-(N-methylanilino)propyl]oxamide N-(3,4-dimethylphenyl)-N'-[(2R)-…

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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)	3.11	7.62	-7.76	2	5	0	61	339.439	6	↓ MOL2 SDF SMILES Flexibase

41646153

Analogs

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Popular Name: N-(3,4-dimethylphenyl)-N'-[(2S)-2-(N-methylanilino)propyl]oxamide N-(3,4-dimethylphenyl)-N'-[(2S)-…

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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)	3.11	7.59	-7.65	2	5	0	61	339.439	6	↓ MOL2 SDF SMILES Flexibase

41646156

Analogs

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Popular Name: N'-(4-fluorophenyl)-N-[(2S)-2-(N-methylanilino)propyl]oxamide N'-(4-fluorophenyl)-N-[(2S)-2-(N…

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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)	2.44	6.44	-7.11	2	5	0	61	329.375	6	↓ MOL2 SDF SMILES Flexibase

41646159

Analogs

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Popular Name: N'-(4-fluorophenyl)-N-[(2R)-2-(N-methylanilino)propyl]oxamide N'-(4-fluorophenyl)-N-[(2R)-2-(N…

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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)	2.44	6.39	-7.36	2	5	0	61	329.375	6	↓ MOL2 SDF SMILES Flexibase

41646168

Analogs

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Popular Name: N-[(2S)-2-(N-methylanilino)propyl]-N'-(3-nitrophenyl)oxamide N-[(2S)-2-(N-methylanilino)propy…

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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)	2.21	7.07	-13.73	2	8	0	107	356.382	7	↓ MOL2 SDF SMILES Flexibase

41646171

Analogs

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Popular Name: N-[(2R)-2-(N-methylanilino)propyl]-N'-(3-nitrophenyl)oxamide N-[(2R)-2-(N-methylanilino)propy…

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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)	2.21	7.02	-14.13	2	8	0	107	356.382	7	↓ MOL2 SDF SMILES Flexibase

41646174

Analogs

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Popular Name: N'-(2-chlorophenyl)-N-[(2S)-2-(N-methylanilino)propyl]oxamide N'-(2-chlorophenyl)-N-[(2S)-2-(N…

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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)	2.91	7	-6.8	2	5	0	61	345.83	6	↓ MOL2 SDF SMILES Flexibase

41646177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2-chlorophenyl)-N-[(2R)-2-(N-methylanilino)propyl]oxamide N'-(2-chlorophenyl)-N-[(2R)-2-(N…

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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)	2.91	6.94	-6.99	2	5	0	61	345.83	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 136815
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 = 136815 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=136815&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": "136815"        

    });
</script>

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