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ZINC Item

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60021664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-phenyl-1-[(2S)-2-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydroquinazolin-1-ium-4-one 1-phenyl-1-[(2S)-2-(4-phenylpipe…

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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)	0.70	11.37	-39.36	1	5	1	36	427.572	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	13.53	-127.74	2	5	2	37	428.58	5	↓ MOL2 SDF SMILES Flexibase

60021666

Analogs

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Popular Name: 1-phenyl-1-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydroquinazolin-1-ium-4-one 1-phenyl-1-[(2R)-2-(4-phenylpipe…

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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)	0.70	13.03	-39.4	1	5	1	36	427.572	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	12.69	-131.78	2	5	2	37	428.58	5	↓ MOL2 SDF SMILES Flexibase

60021752

Analogs

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Popular Name: 1-[(2S)-2-[4-(4-aminophenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2S)-2-[4-(4-aminophenyl)pipe…

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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)	-0.22	9.23	-39.28	3	6	1	62	442.587	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.22	11.26	-190.41	5	6	3	64	444.603	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.22	11.39	-126.24	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase

60021754

Analogs

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Popular Name: 1-[(2R)-2-[4-(4-aminophenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2R)-2-[4-(4-aminophenyl)pipe…

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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)	-0.22	10.89	-39.06	3	6	1	62	442.587	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.22	10.55	-130.14	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.22	10.76	-87.92	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase

60021757

Analogs

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Popular Name: 1-[(1S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4 1-[(1S)-2-[4-(2-hydroxyphenyl)pi…

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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)	0.47	9.1	-34.04	2	6	1	56	443.571	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.47	11.17	-101.52	3	6	2	57	444.579	5	↓ MOL2 SDF SMILES Flexibase

60021758

Analogs

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Popular Name: 1-[(1R)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4 1-[(1R)-2-[4-(2-hydroxyphenyl)pi…

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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)	0.47	10.45	-35.48	2	6	1	56	443.571	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.47	9.95	-115.39	3	6	2	57	444.579	5	↓ MOL2 SDF SMILES Flexibase

60021829

Analogs

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Popular Name: 1-[(2S)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2S)-2-[4-(4-hydroxyphenyl)pi…

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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)	0.22	8.51	-41.71	2	6	1	56	443.571	5	↓ MOL2 SDF SMILES Flexibase

60021834

Analogs

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Popular Name: 1-[(2R)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2R)-2-[4-(4-hydroxyphenyl)pi…

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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)	0.22	10.16	-41.91	2	6	1	56	443.571	5	↓ MOL2 SDF SMILES Flexibase

60021878

Analogs

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Popular Name: 1-[(1S)-2-[4-(3-aminophenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-o 1-[(1S)-2-[4-(3-aminophenyl)pipe…

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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)	-0.21	10.74	-39.62	3	6	1	62	442.587	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.21	11.38	-120.05	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase

60021879

Analogs

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Popular Name: 1-[(1R)-2-[4-(3-aminophenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-o 1-[(1R)-2-[4-(3-aminophenyl)pipe…

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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)	-0.21	10.68	-37.49	3	6	1	62	442.587	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.21	10.16	-118.33	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase

60022036

Analogs

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Popular Name: 1-[(2S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2S)-2-[4-(3-methoxyphenyl)pi…

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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)	0.74	10.66	-41.29	1	6	1	45	457.598	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	12.83	-129.61	2	6	2	46	458.606	6	↓ MOL2 SDF SMILES Flexibase

60022037

Analogs

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Popular Name: 1-[(2R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2R)-2-[4-(3-methoxyphenyl)pi…

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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)	0.74	12.91	-40.43	1	6	1	45	457.598	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	11.99	-132.43	2	6	2	46	458.606	6	↓ MOL2 SDF SMILES Flexibase

60022039

Analogs

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Popular Name: 1-[(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2S)-2-[4-(4-chlorophenyl)pip…

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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)	1.38	11.89	-40.98	1	5	1	36	462.017	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	14.05	-132.3	2	5	2	37	463.025	5	↓ MOL2 SDF SMILES Flexibase

60022040

Analogs

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Popular Name: 1-[(2R)-2-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2R)-2-[4-(4-chlorophenyl)pip…

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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)	1.38	13.55	-41.22	1	5	1	36	462.017	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	13.21	-136.43	2	5	2	37	463.025	5	↓ MOL2 SDF SMILES Flexibase

60022082

Analogs

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Popular Name: 1-[(1S)-2-[4-(2-aminophenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-o 1-[(1S)-2-[4-(2-aminophenyl)pipe…

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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)	0.17	10.27	-32.36	3	6	1	62	442.587	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.17	12.16	-188.38	5	6	3	64	444.603	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.17	10.1	-82.07	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase

60022083

Analogs

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Popular Name: 1-[(1R)-2-[4-(2-aminophenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-o 1-[(1R)-2-[4-(2-aminophenyl)pipe…

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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)	0.17	11.62	-36.13	3	6	1	62	442.587	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.17	11.1	-117.22	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.17	10.94	-211.75	5	6	3	64	444.603	5	↓ MOL2 SDF SMILES Flexibase

60022148

Analogs

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Popular Name: 1-[(1S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4 1-[(1S)-2-[4-(2-methoxyphenyl)pi…

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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)	0.74	11.25	-33.01	1	6	1	45	457.598	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	13.32	-98.33	2	6	2	46	458.606	6	↓ MOL2 SDF SMILES Flexibase

60022149

Analogs

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Popular Name: 1-[(1R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4 1-[(1R)-2-[4-(2-methoxyphenyl)pi…

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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)	0.74	12.61	-34.32	1	6	1	45	457.598	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	12.1	-112.02	2	6	2	46	458.606	6	↓ MOL2 SDF SMILES Flexibase

60022200

Analogs

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Popular Name: 1-[(1R)-1-methyl-2-[4-(m-tolyl)piperazin-1-yl]ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(1R)-1-methyl-2-[4-(m-tolyl)p…

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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	13.47	-37.07	1	5	1	36	441.599	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	13.53	-117.81	2	5	2	37	442.607	5	↓ MOL2 SDF SMILES Flexibase

60022201

Analogs

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Popular Name: 1-[(1S)-1-methyl-2-[4-(m-tolyl)piperazin-1-yl]ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(1S)-1-methyl-2-[4-(m-tolyl)p…

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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	12.09	-34.31	1	5	1	36	441.599	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	14.19	-104.62	2	5	2	37	442.607	5	↓ MOL2 SDF SMILES Flexibase

60022230

Analogs

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Popular Name: 1-[(1R)-1-methyl-2-[4-(o-tolyl)piperazin-1-yl]ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(1R)-1-methyl-2-[4-(o-tolyl)p…

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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)	1.14	14.16	-35.37	1	5	1	36	441.599	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	14.21	-97.4	2	5	2	37	442.607	5	↓ MOL2 SDF SMILES Flexibase

60022231

Analogs

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Popular Name: 1-[(1S)-1-methyl-2-[4-(o-tolyl)piperazin-1-yl]ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(1S)-1-methyl-2-[4-(o-tolyl)p…

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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)	1.14	12.79	-31.98	1	5	1	36	441.599	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	12.83	-80.36	2	5	2	37	442.607	5	↓ MOL2 SDF SMILES Flexibase

60022265

Analogs

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Popular Name: 1-phenyl-1-[(2S)-2-[4-(p-tolyl)piperazin-1-yl]propyl]-2,3-dihydroquinazolin-1-ium-4-one 1-phenyl-1-[(2S)-2-[4-(p-tolyl)p…

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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)	1.15	12.01	-39.5	1	5	1	36	441.599	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	14.19	-127.92	2	5	2	37	442.607	5	↓ MOL2 SDF SMILES Flexibase

60022266

Analogs

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Popular Name: 1-phenyl-1-[(2R)-2-[4-(p-tolyl)piperazin-1-yl]propyl]-2,3-dihydroquinazolin-1-ium-4-one 1-phenyl-1-[(2R)-2-[4-(p-tolyl)p…

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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)	1.15	13.62	-39.58	1	5	1	36	441.599	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	13.31	-130.72	2	5	2	37	442.607	5	↓ MOL2 SDF SMILES Flexibase

60022316

Analogs

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Popular Name: 1-[(2S)-2-[4-(3-aminophenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2S)-2-[4-(3-aminophenyl)pipe…

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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)	-0.24	10.81	-40.28	3	6	1	62	442.587	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.24	10.51	-129.56	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase

60022317

Analogs

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Popular Name: 1-[(2R)-2-[4-(3-aminophenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2R)-2-[4-(3-aminophenyl)pipe…

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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)	-0.24	11.49	-39.82	3	6	1	62	442.587	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.24	10.56	-131.85	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase

60022431

Analogs

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Popular Name: 1-[(1S)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4 1-[(1S)-2-[4-(4-hydroxyphenyl)pi…

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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)	0.26	9.95	-34.92	2	6	1	56	443.571	5	↓ MOL2 SDF SMILES Flexibase

60022432

Analogs

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Popular Name: 1-[(1R)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4 1-[(1R)-2-[4-(4-hydroxyphenyl)pi…

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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)	0.26	9.19	-36.87	2	6	1	56	443.571	5	↓ MOL2 SDF SMILES Flexibase

60022489

Analogs

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Popular Name: 1-[(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2S)-2-[4-(2-chlorophenyl)pip…

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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)	1.33	12.48	-36.09	1	5	1	36	462.017	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	14.65	-119.65	2	5	2	37	463.025	5	↓ MOL2 SDF SMILES Flexibase

60022490

Analogs

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Popular Name: 1-[(2R)-2-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2R)-2-[4-(2-chlorophenyl)pip…

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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)	1.33	14.77	-35.62	1	5	1	36	462.017	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	14.65	-119.78	2	5	2	37	463.025	5	↓ MOL2 SDF SMILES Flexibase

60022503

Analogs

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Popular Name: 1-[(1S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4 1-[(1S)-2-[4-(3-methoxyphenyl)pi…

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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)	0.77	10.8	-36.16	1	6	1	45	457.598	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	12.82	-106.18	2	6	2	46	458.606	6	↓ MOL2 SDF SMILES Flexibase

60022504

Analogs

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Popular Name: 1-[(1R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4 1-[(1R)-2-[4-(3-methoxyphenyl)pi…

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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)	0.77	12.1	-38.66	1	6	1	45	457.598	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	11.59	-119.42	2	6	2	46	458.606	6	↓ MOL2 SDF SMILES Flexibase

60022531

Analogs

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Popular Name: 1-[(1S)-2-[4-(4-aminophenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-o 1-[(1S)-2-[4-(4-aminophenyl)pipe…

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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)	-0.19	9.47	-38.06	3	6	1	62	442.587	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.19	9.34	-86.36	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.19	11.37	-123.92	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase

60022532

Analogs

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Popular Name: 1-[(1R)-2-[4-(4-aminophenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-o 1-[(1R)-2-[4-(4-aminophenyl)pipe…

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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)	-0.19	9.91	-34.71	3	6	1	62	442.587	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.19	10.57	-169.72	5	6	3	64	444.603	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.19	9.79	-80.52	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase

60022647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4- 1-[(1S)-2-[4-(4-chlorophenyl)pip…

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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)	1.41	12.12	-39.67	1	5	1	36	462.017	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	14.02	-129.93	2	5	2	37	463.025	5	↓ MOL2 SDF SMILES Flexibase

60022648

Analogs

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Popular Name: 1-[(1R)-2-[4-(4-chlorophenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4- 1-[(1R)-2-[4-(4-chlorophenyl)pip…

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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)	1.41	12.57	-35.89	1	5	1	36	462.017	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	13.35	-112.36	2	5	2	37	463.025	5	↓ MOL2 SDF SMILES Flexibase

60022684

Analogs

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Popular Name: 1-[(1S)-2-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4 1-[(1S)-2-[4-(3-hydroxyphenyl)pi…

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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)	0.23	8.64	-36.75	2	6	1	56	443.571	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	10.66	-107.61	3	6	2	57	444.579	5	↓ MOL2 SDF SMILES Flexibase

60022685

Analogs

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Popular Name: 1-[(1R)-2-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4 1-[(1R)-2-[4-(3-hydroxyphenyl)pi…

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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)	0.23	9.95	-39.29	2	6	1	56	443.571	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	9.43	-121.55	3	6	2	57	444.579	5	↓ MOL2 SDF SMILES Flexibase

60022719

Analogs

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Popular Name: 1-[(1S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4 1-[(1S)-2-[4-(4-methoxyphenyl)pi…

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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)	0.79	10.89	-39.99	1	6	1	45	457.598	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	12.8	-128.23	2	6	2	46	458.606	6	↓ MOL2 SDF SMILES Flexibase

60022720

Analogs

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Popular Name: 1-[(1R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4 1-[(1R)-2-[4-(4-methoxyphenyl)pi…

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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)	0.79	10.73	-39.4	1	6	1	45	457.598	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	12.71	-128.56	2	6	2	46	458.606	6	↓ MOL2 SDF SMILES Flexibase

60022752

Analogs

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Popular Name: 1-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2S)-2-[4-(2-methoxyphenyl)pi…

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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)	0.71	11.16	-37.21	1	6	1	45	457.598	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	13.33	-120.68	2	6	2	46	458.606	6	↓ MOL2 SDF SMILES Flexibase

60022753

Analogs

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Popular Name: 1-[(2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2R)-2-[4-(2-methoxyphenyl)pi…

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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)	0.71	13.44	-36.17	1	6	1	45	457.598	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	13.33	-120.85	2	6	2	46	458.606	6	↓ MOL2 SDF SMILES Flexibase

60022760

Analogs

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Popular Name: 1-[(2S)-2-[4-(2-aminophenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2S)-2-[4-(2-aminophenyl)pipe…

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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)	0.14	10.17	-38.9	3	6	1	62	442.587	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	10	-101.49	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	12.34	-126.96	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase

60022761

Analogs

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Popular Name: 1-[(2R)-2-[4-(2-aminophenyl)piperazin-1-yl]propyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(2R)-2-[4-(2-aminophenyl)pipe…

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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)	0.14	12.37	-37.26	3	6	1	62	442.587	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	11.29	-214.68	5	6	3	64	444.603	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	11.43	-129.33	4	6	2	63	443.595	5	↓ MOL2 SDF SMILES Flexibase

60022773

Analogs

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Popular Name: 1-[(1S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4- 1-[(1S)-2-[4-(3-chlorophenyl)pip…

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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)	1.39	12.02	-34.29	1	5	1	36	462.017	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.39	14.03	-107.42	2	5	2	37	463.025	5	↓ MOL2 SDF SMILES Flexibase

60022774

Analogs

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Popular Name: 1-[(1R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-1-methyl-ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4- 1-[(1R)-2-[4-(3-chlorophenyl)pip…

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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)	1.39	13.31	-38.05	1	5	1	36	462.017	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.39	12.8	-121.45	2	5	2	37	463.025	5	↓ MOL2 SDF SMILES Flexibase

60022807

Analogs

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Popular Name: 1-[(1R)-1-methyl-2-[4-(p-tolyl)piperazin-1-yl]ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(1R)-1-methyl-2-[4-(p-tolyl)p…

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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)	1.18	12.16	-37.12	1	5	1	36	441.599	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	14.13	-125.25	2	5	2	37	442.607	5	↓ MOL2 SDF SMILES Flexibase

60022808

Analogs

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Popular Name: 1-[(1S)-1-methyl-2-[4-(p-tolyl)piperazin-1-yl]ethyl]-1-phenyl-2,3-dihydroquinazolin-1-ium-4-one 1-[(1S)-1-methyl-2-[4-(p-tolyl)p…

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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)	1.18	12.23	-38.12	1	5	1	36	441.599	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	14.23	-125.25	2	5	2	37	442.607	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 197359
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 = 197359 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=197359&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": "197359"        

    });
</script>

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