ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

66130875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-(2-methoxy-1-naphthalenyl)-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	5.12	13.98	-10.44	1	4	0	42	408.501	5	↓ MOL2 SDF SMILES Flexibase

66130876

Analogs

7884477
7884479

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-(2-methoxy-1-naphthalenyl)-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	5.12	14.25	-11.85	1	4	0	42	408.501	5	↓ MOL2 SDF SMILES Flexibase

66131011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2-(2-ethoxy-1-naphthalenyl)-2,3-dihydro-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2-(2-ethoxy…

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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)	5.49	14.57	-9.08	1	4	0	42	422.528	6	↓ MOL2 SDF SMILES Flexibase

66131012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2-(2-ethoxy-1-naphthalenyl)-2,3-dihydro-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2-(2-ethoxy…

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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)	5.49	15.04	-10.84	1	4	0	42	422.528	6	↓ MOL2 SDF SMILES Flexibase

66131013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(2-phenylethyl)-2-(2-propoxy-1-naphthalenyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	6.00	15.34	-9.12	1	4	0	42	436.555	7	↓ MOL2 SDF SMILES Flexibase

66131014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(2-phenylethyl)-2-(2-propoxy-1-naphthalenyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	6.00	15.84	-10.75	1	4	0	42	436.555	7	↓ MOL2 SDF SMILES Flexibase

66131015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2-(2-butoxy-1-naphthalenyl)-2,3-dihydro-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2-(2-butoxy…

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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)	6.55	16.1	-8.9	1	4	0	42	450.582	8	↓ MOL2 SDF SMILES Flexibase

66131016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2-(2-butoxy-1-naphthalenyl)-2,3-dihydro-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2-(2-butoxy…

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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)	6.55	16.61	-10.67	1	4	0	42	450.582	8	↓ MOL2 SDF SMILES Flexibase

66131017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(pentyloxy)-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	7.06	16.88	-8.82	1	4	0	42	464.609	9	↓ MOL2 SDF SMILES Flexibase

66131018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(pentyloxy)-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	7.06	17.39	-10.57	1	4	0	42	464.609	9	↓ MOL2 SDF SMILES Flexibase

66131019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2-[2-(hexyloxy)-1-naphthalenyl]-2,3-dihydro-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2-[2-(hexyl…

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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)	7.57	17.66	-8.79	1	4	0	42	478.636	10	↓ MOL2 SDF SMILES Flexibase

66131020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2-[2-(hexyloxy)-1-naphthalenyl]-2,3-dihydro-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2-[2-(hexyl…

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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)	7.57	18.17	-10.54	1	4	0	42	478.636	10	↓ MOL2 SDF SMILES Flexibase

66131023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(1-methylethoxy)-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	5.86	14.97	-8.9	1	4	0	42	436.555	6	↓ MOL2 SDF SMILES Flexibase

66131024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(1-methylethoxy)-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	5.86	15.78	-10.43	1	4	0	42	436.555	6	↓ MOL2 SDF SMILES Flexibase

66131025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(1-methylpropoxy)-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	6.36	15.2	-8.05	1	4	0	42	450.582	7	↓ MOL2 SDF SMILES Flexibase

66131026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(1-methylpropoxy)-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	6.36	14.73	-10.13	1	4	0	42	450.582	7	↓ MOL2 SDF SMILES Flexibase

66131027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(1-methylpropoxy)-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	6.36	16.38	-10.63	1	4	0	42	450.582	7	↓ MOL2 SDF SMILES Flexibase

66131028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(1-methylpropoxy)-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.36	16.28	-9.55	1	4	0	42	450.582	7	↓ MOL2 SDF SMILES Flexibase

66131029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(3-methylbutoxy)-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.77	16.63	-8.82	1	4	0	42	464.609	8	↓ MOL2 SDF SMILES Flexibase

66131030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(3-methylbutoxy)-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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)	6.77	17.14	-10.56	1	4	0	42	464.609	8	↓ MOL2 SDF SMILES Flexibase

66131031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(2-methylpropoxy)-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	6.24	14.75	-10.1	1	4	0	42	450.582	7	↓ MOL2 SDF SMILES Flexibase

66131032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(2-methylpropoxy)-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	6.24	16.4	-10.76	1	4	0	42	450.582	7	↓ MOL2 SDF SMILES Flexibase

66131033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(2-methoxyethoxy)-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	5.01	14.7	-8.59	1	5	0	51	452.554	8	↓ MOL2 SDF SMILES Flexibase

66131034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(2-methoxyethoxy)-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	5.01	15.74	-11.57	1	5	0	51	452.554	8	↓ MOL2 SDF SMILES Flexibase

66131035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2-[2-(2-ethoxyethoxy)-1-naphthalenyl]-2,3-dihydro-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2-[2-(2-eth…

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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)	5.38	15.55	-8.65	1	5	0	51	466.581	9	↓ MOL2 SDF SMILES Flexibase

66131036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2-[2-(2-ethoxyethoxy)-1-naphthalenyl]-2,3-dihydro-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2-[2-(2-eth…

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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)	5.38	16.6	-10.6	1	5	0	51	466.581	9	↓ MOL2 SDF SMILES Flexibase

66133027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(2-phenylethyl)-2-[2-(2-propenyloxy)-1-naphthalenyl]- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	5.76	15.16	-9.13	1	4	0	42	434.539	7	↓ MOL2 SDF SMILES Flexibase

66133028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(2-phenylethyl)-2-[2-(2-propenyloxy)-1-naphthalenyl]- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	5.76	15.6	-10.88	1	4	0	42	434.539	7	↓ MOL2 SDF SMILES Flexibase

66133059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-[(2-methyl-2-propenyl)oxy]-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	6.31	14.64	-10.21	1	4	0	42	448.566	7	↓ MOL2 SDF SMILES Flexibase

66133060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-[(2-methyl-2-propenyl)oxy]-1-naphthalenyl]-3-(2-phenylethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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)	6.31	15.67	-11.24	1	4	0	42	448.566	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 474383
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 = 474383 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=474383&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": "474383"        

    });
</script>

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations