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ZINC Item

Suppliers, Protomers, & Similar Substances

9284341

Analogs

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Popular Name: allophanoylmethyl allophanoylmethyl

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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)	2.79	9.61	-30.97	3	8	0	127	468.819	7	↓ MOL2 SDF SMILES Flexibase

50662660

Analogs

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Popular Name: 1-(3-chlorophenyl)-2,5-dimethyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]pyrrole-3-carboxamide 1-(3-chlorophenyl)-2,5-dimethyl-…

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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	7.02	-10.34	2	5	0	63	343.814	5	↓ MOL2 SDF SMILES Flexibase

50662920

Analogs

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Popular Name: (Z)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]prop- (Z)-2-cyano-3-[1-(4-fluorophenyl…

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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	8.23	-12.82	2	6	0	87	378.407	6	↓ MOL2 SDF SMILES Flexibase

50662922

Analogs

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Popular Name: (Z)-3-[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-cyano-N-[2-oxo-2-(prop-2-ynylamino)ethyl]prop- (Z)-3-[1-(4-chlorophenyl)-2,5-di…

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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	8.68	-12.44	2	6	0	87	394.862	6	↓ MOL2 SDF SMILES Flexibase

50662924

Analogs

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Popular Name: (Z)-2-cyano-3-[2,5-dimethyl-1-(m-tolyl)pyrrol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]prop-2-enamid (Z)-2-cyano-3-[2,5-dimethyl-1-(m…

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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)	2.35	8.75	-12.65	2	6	0	87	374.444	6	↓ MOL2 SDF SMILES Flexibase

50662926

Analogs

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Popular Name: (Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]prop- (Z)-2-cyano-3-[1-(2-fluorophenyl…

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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	8.35	-14.39	2	6	0	87	378.407	6	↓ MOL2 SDF SMILES Flexibase

50662927

Analogs

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Popular Name: (Z)-3-[1-(3-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-cyano-N-[2-oxo-2-(prop-2-ynylamino)ethyl]prop- (Z)-3-[1-(3-chlorophenyl)-2,5-di…

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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)	2.57	8.68	-13.32	2	6	0	87	394.862	6	↓ MOL2 SDF SMILES Flexibase

50663903

Analogs

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Popular Name: 1-(4-chlorophenyl)-2,5-dimethyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]pyrrole-3-carboxamide 1-(4-chlorophenyl)-2,5-dimethyl-…

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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	7.02	-9.78	2	5	0	63	343.814	5	↓ MOL2 SDF SMILES Flexibase

50665689

Analogs

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Popular Name: 1-(3-methoxyphenyl)-2,5-dimethyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]pyrrole-3-carboxamide 1-(3-methoxyphenyl)-2,5-dimethyl…

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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)	1.77	5.8	-11.89	2	6	0	72	339.395	6	↓ MOL2 SDF SMILES Flexibase

50666157

Analogs

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Popular Name: (Z)-2-cyano-3-[2,5-dimethyl-1-(o-tolyl)pyrrol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]prop-2-enamid (Z)-2-cyano-3-[2,5-dimethyl-1-(o…

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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)	2.32	9.08	-12.58	2	6	0	87	374.444	6	↓ MOL2 SDF SMILES Flexibase

50666608

Analogs

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Popular Name: (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]prop (Z)-2-cyano-3-[1-(4-methoxypheny…

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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)	1.76	7.45	-13.5	2	7	0	96	390.443	7	↓ MOL2 SDF SMILES Flexibase

52817417

Analogs

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Popular Name: N,N-diallyl-4-pyrrol-1-yl-benzamide N,N-diallyl-4-pyrrol-1-yl-benzamide

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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)	2.45	9.91	-8.83	0	3	0	25	266.344	6	↓ MOL2 SDF SMILES Flexibase

52818041

Analogs

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Popular Name: N,N-dimethyl-4-pyrrol-1-yl-benzamide N,N-dimethyl-4-pyrrol-1-yl-benza…

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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)	1.16	7.13	-9.84	0	3	0	25	214.268	2	↓ MOL2 SDF SMILES Flexibase

52819093

Analogs

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Popular Name: N-[3-(dimethylamino)-2,2-dimethyl-propyl]-4-pyrrol-1-yl-benzamide N-[3-(dimethylamino)-2,2-dimethy…

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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)	2.58	9.87	-44.21	2	4	1	38	300.426	6	↓ MOL2 SDF SMILES Flexibase

52819320

Analogs

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Popular Name: N-ethyl-N-(2-methylallyl)-3-pyrrol-1-yl-benzamide N-ethyl-N-(2-methylallyl)-3-pyrr…

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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)	2.92	10.21	-11.22	0	3	0	25	268.36	5	↓ MOL2 SDF SMILES Flexibase

52859277

Analogs

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Popular Name: 1-(4-chloro-2-cyano-phenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic 1-(4-chloro-2-cyano-phenyl)-4-(t…

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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)	3.09	9.69	-59.32	0	4	-1	69	313.642	3	↓ MOL2 SDF SMILES Flexibase

71534147

Analogs

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Popular Name: 4-[2-(2-aminoethyl)pyrrol-1-yl]-N,N-dimethyl-aniline 4-[2-(2-aminoethyl)pyrrol-1-yl]-…

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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)	1.52	6.39	-44.39	3	3	1	36	230.335	4	↓ MOL2 SDF SMILES Flexibase

52893824

Analogs

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Popular Name: methyl methyl

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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)	2.53	9.62	-9.31	1	5	0	60	326.396	6	↓ MOL2 SDF SMILES Flexibase

52908233

Analogs

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Popular Name: 1-(3-chloro-2-cyano-phenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic 1-(3-chloro-2-cyano-phenyl)-4-(t…

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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	9.6	-63.44	0	4	-1	69	313.642	3	↓ MOL2 SDF SMILES Flexibase

71582853

Analogs

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Popular Name: 4-[2-(2-aminoethyl)pyrrol-1-yl]-N,N-diethyl-aniline 4-[2-(2-aminoethyl)pyrrol-1-yl]-…

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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	8.27	-43.82	3	3	1	36	258.389	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	8.36	-59.7	4	3	0	37	259.397	6	↓ MOL2 SDF SMILES Flexibase

71582855

Analogs

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Popular Name: 4-[3-(2-aminoethyl)pyrrol-1-yl]-N,N-diethyl-aniline 4-[3-(2-aminoethyl)pyrrol-1-yl]-…

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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)	1.96	8.41	-43.53	3	3	1	36	258.389	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	8.5	-71.69	4	3	0	37	259.397	6	↓ MOL2 SDF SMILES Flexibase

11536102

Analogs

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Popular Name: 1-(4-Pyrrol-1-yl-phenyl)-ethanone oxime 1-(4-Pyrrol-1-yl-phenyl)-ethanon…

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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	5.64	-7.45	1	3	0	38	200.241	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.16	5.64	-7.01	1	3	0	38	200.241	2	↓ MOL2 SDF SMILES Flexibase

19440076

Analogs

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Popular Name: 2,5-dimethyl-1-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde 2,5-dimethyl-1-(4-methylsulfonyl…

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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)	1.23	5.73	-16.9	0	4	0	56	277.345	3	↓ MOL2 SDF SMILES Flexibase

53347287

Analogs

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Popular Name: (E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-N,N-dimethyl-prop-2-enamide (E)-2-cyano-3-[1-(4-fluorophenyl…

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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)	1.91	9.64	-8.98	0	4	0	49	311.36	3	↓ MOL2 SDF SMILES Flexibase

53347291

Analogs

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Popular Name: (E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-N,N-dimethyl-prop-2-enamide (E)-2-cyano-3-[1-(2-fluorophenyl…

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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)	2.07	9.77	-11.49	0	4	0	49	311.36	3	↓ MOL2 SDF SMILES Flexibase

53347292

Analogs

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Popular Name: (Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-N,N-dimethyl-prop-2-enamide (Z)-2-cyano-3-[1-(2-fluorophenyl…

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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)	2.07	10.38	-14.1	0	4	0	49	311.36	3	↓ MOL2 SDF SMILES Flexibase

19991765

Analogs

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Popular Name: 1-(4-bromo-2-methyl-phenyl)-2,5-dimethyl-pyrrole-3-carboxylic 1-(4-bromo-2-methyl-phenyl)-2,5-…

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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	9.57	-54.98	0	3	-1	45	307.167	2	↓ MOL2 SDF SMILES Flexibase

19993150

Analogs

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Popular Name: 2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic 2,5-dimethyl-1-[4-(trifluorometh…

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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	7.86	-55.66	0	4	-1	54	298.24	4	↓ MOL2 SDF SMILES Flexibase

19998406

Analogs

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Popular Name: 1-(2,6-dichloro-3-methyl-phenyl)-2,5-dimethyl-pyrrole-3-carboxylic 1-(2,6-dichloro-3-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)	4.22	10.11	-59.84	0	3	-1	45	297.161	2	↓ MOL2 SDF SMILES Flexibase

19999699

Analogs

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Popular Name: 1-(4-bromo-3-methyl-phenyl)-2,5-dimethyl-pyrrole-3-carboxylic 1-(4-bromo-3-methyl-phenyl)-2,5-…

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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	-55.11	0	3	-1	45	307.167	2	↓ MOL2 SDF SMILES Flexibase

36138404

Analogs

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Popular Name: 1-(2-cyano-3-fluoro-phenyl)-2,5-dimethyl-pyrrole-3-carboxylic 1-(2-cyano-3-fluoro-phenyl)-2,5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	9.6	-64.37	0	4	-1	69	257.244	2	↓ MOL2 SDF SMILES Flexibase

36140698

Analogs

42926512
31760004

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Popular Name: N-butyl-4-pyrrol-1-yl-benzamide N-butyl-4-pyrrol-1-yl-benzamide

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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)	2.83	7.93	-9.2	1	3	0	34	242.322	5	↓ MOL2 SDF SMILES Flexibase

36140724

Analogs

37855147
37855195

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Popular Name: N,N-diethyl-4-pyrrol-1-yl-benzamide N,N-diethyl-4-pyrrol-1-yl-benzamide

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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)	1.91	9.02	-9.14	0	3	0	25	242.322	4	↓ MOL2 SDF SMILES Flexibase

36140725

Analogs

36792732
12528429

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Popular Name: N-tert-butyl-4-pyrrol-1-yl-benzamide N-tert-butyl-4-pyrrol-1-yl-benza…

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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)	2.57	7.7	-8.79	1	3	0	34	242.322	3	↓ MOL2 SDF SMILES Flexibase

36140951

Analogs

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Popular Name: N-propyl-3-pyrrol-1-yl-benzamide N-propyl-3-pyrrol-1-yl-benzamide

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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)	2.45	7.15	-11.29	1	3	0	34	228.295	4	↓ MOL2 SDF SMILES Flexibase

36141005

Analogs

36792733
37855162
37855210

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-3-pyrrol-1-yl-benzamide N,N-diethyl-3-pyrrol-1-yl-benzamide

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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)	2.10	9.04	-10.9	0	3	0	25	242.322	4	↓ MOL2 SDF SMILES Flexibase

36141010

Analogs

36792733
17300961

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-3-pyrrol-1-yl-benzamide N-tert-butyl-3-pyrrol-1-yl-benza…

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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)	2.76	7.7	-10.56	1	3	0	34	242.322	3	↓ MOL2 SDF SMILES Flexibase

20889360

Analogs

37855162
37855210

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-3-pyrrol-1-yl-benzamide N-(2-methoxyethyl)-3-pyrrol-1-yl…

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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)	1.56	5.42	-13.02	1	4	0	43	244.294	5	↓ MOL2 SDF SMILES Flexibase

36158169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-6-(3-formyl-2,5-dimethyl-pyrrol-1-yl)benzonitrile 2-fluoro-6-(3-formyl-2,5-dimethy…

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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	8.79	-16.53	0	3	0	46	242.253	2	↓ MOL2 SDF SMILES Flexibase

36158412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(2-chloroacetyl)-2,5-dimethyl-pyrrol-1-yl]-6-fluoro-benzonitrile 2-[3-(2-chloroacetyl)-2,5-dimeth…

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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)	2.73	10.28	-14.93	0	3	0	46	290.725	3	↓ MOL2 SDF SMILES Flexibase

36158415

Analogs

36158417

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(2R)-2-chloropropanoyl]-2,5-dimethyl-pyrrol-1-yl]-6-fluoro-benzonitrile 2-[3-[(2R)-2-chloropropanoyl]-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)	3.09	10.67	-13.37	0	3	0	46	304.752	3	↓ MOL2 SDF SMILES Flexibase

36158417

Analogs

36158415

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(2S)-2-chloropropanoyl]-2,5-dimethyl-pyrrol-1-yl]-6-fluoro-benzonitrile 2-[3-[(2S)-2-chloropropanoyl]-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)	3.09	10.93	-15	0	3	0	46	304.752	3	↓ MOL2 SDF SMILES Flexibase

36158426

Analogs

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Popular Name: 2-Amino-1-(2-cyano-3-fluorophenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile 2-Amino-1-(2-cyano-3-fluoropheny…

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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)	2.12	8.44	-14.79	2	4	0	79	254.268	1	↓ MOL2 SDF SMILES Flexibase

36158485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,5-dimethylpyrrol-1-yl)-6-fluoro-benzonitrile 2-(2,5-dimethylpyrrol-1-yl)-6-fl…

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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	9.11	-10.76	0	2	0	29	214.243	1	↓ MOL2 SDF SMILES Flexibase

20896043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxypropyl)-3-pyrrol-1-yl-benzamide N-(3-methoxypropyl)-3-pyrrol-1-y…

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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)	1.83	6.18	-13.36	1	4	0	43	258.321	6	↓ MOL2 SDF SMILES Flexibase

62284099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-cyano-1-methyl-ethyl)-4-pyrrol-1-yl-benzamide N-(1-cyano-1-methyl-ethyl)-4-pyr…

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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)	1.98	7.3	-7.88	1	4	0	58	253.305	3	↓ MOL2 SDF SMILES Flexibase

62284119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-cyano-1-methyl-ethyl)-3-pyrrol-1-yl-benzamide N-(1-cyano-1-methyl-ethyl)-3-pyr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	7.29	-9	1	4	0	58	253.305	3	↓ MOL2 SDF SMILES Flexibase

20897929

Analogs

4367851
4369653

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-N-(3-isopropoxypropyl)-2,5-dimethyl-pyrrole-3-carboxamide 1-(4-fluorophenyl)-N-(3-isopropo…

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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)	2.92	9.12	-8.57	1	4	0	43	332.419	7	↓ MOL2 SDF SMILES Flexibase

36335092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-dimethylaminophenyl)-2,5-dimethyl-pyrrole-3-carboxylic 1-(4-dimethylaminophenyl)-2,5-di…

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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	9.34	-57.09	0	4	-1	48	257.313	3	↓ MOL2 SDF SMILES Flexibase

36335733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-1-[1-(4-dimethylaminophenyl)-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-(4-dimethylaminoph…

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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)	2.80	10.01	-8.5	0	3	0	25	290.794	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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