ZINC 12

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ZINC Item

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66133153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(3-phenylpropoxy)-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)	5.86	13.42	-12.76	2	4	0	50	408.501	6	↓ MOL2 SDF SMILES Flexibase

66133154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(3-phenylpropoxy)-1-naphthalenyl]- 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)	5.86	13.42	-12.75	2	4	0	50	408.501	6	↓ MOL2 SDF SMILES Flexibase

66133159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(3-phenylpropoxy)-1-naphthalenyl]-3-(2-propenyl)- 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)	6.28	16.42	-11.56	1	4	0	42	448.566	8	↓ MOL2 SDF SMILES Flexibase

66133160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(3-phenylpropoxy)-1-naphthalenyl]-3-(2-propenyl)- 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)	6.28	16.06	-10.17	1	4	0	42	448.566	8	↓ MOL2 SDF SMILES Flexibase

66133167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(1-methylethyl)-2-[2-(3-phenylpropoxy)-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)	6.31	15.98	-9.08	1	4	0	42	450.582	7	↓ MOL2 SDF SMILES Flexibase

66133168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(1-methylethyl)-2-[2-(3-phenylpropoxy)-1-naphthalenyl]- 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)	6.31	16.08	-9.08	1	4	0	42	450.582	7	↓ MOL2 SDF SMILES Flexibase

66133169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(3-phenylpropoxy)-1-naphthalenyl]-3-propyl- 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)	6.51	16.63	-11.54	1	4	0	42	450.582	8	↓ MOL2 SDF SMILES Flexibase

66133170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-[2-(3-phenylpropoxy)-1-naphthalenyl]-3-propyl- 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)	6.51	16.21	-10.09	1	4	0	42	450.582	8	↓ MOL2 SDF SMILES Flexibase

66133171

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	6.01	15.86	-11.57	1	4	0	42	436.555	7	↓ MOL2 SDF SMILES Flexibase

66133172

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	6.01	15.44	-10.28	1	4	0	42	436.555	7	↓ MOL2 SDF SMILES Flexibase

66133173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-methyl-2-[2-(3-phenylpropoxy)-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)	5.63	15.12	-11.71	1	4	0	42	422.528	6	↓ MOL2 SDF SMILES Flexibase

66133174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-methyl-2-[2-(3-phenylpropoxy)-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)	5.63	15.09	-11.67	1	4	0	42	422.528	6	↓ MOL2 SDF SMILES Flexibase

66133175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(3-methoxypropyl)-2-[2-(3-phenylpropoxy)-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)	5.89	15.7	-13	1	5	0	51	480.608	10	↓ MOL2 SDF SMILES Flexibase

66133176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(3-methoxypropyl)-2-[2-(3-phenylpropoxy)-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)	5.89	15.23	-11.32	1	5	0	51	480.608	10	↓ MOL2 SDF SMILES Flexibase

66133177

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	7.07	17.41	-11.44	1	4	0	42	464.609	9	↓ MOL2 SDF SMILES Flexibase

66133178

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	7.07	16.93	-9.95	1	4	0	42	464.609	9	↓ MOL2 SDF SMILES Flexibase

66133179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(2-methoxyethyl)-2-[2-(3-phenylpropoxy)-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)	5.62	15	-10.92	1	5	0	51	466.581	9	↓ MOL2 SDF SMILES Flexibase

66133180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(2-methoxyethyl)-2-[2-(3-phenylpropoxy)-1-naphthalenyl]- 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)	5.62	14.69	-9.3	1	5	0	51	466.581	9	↓ MOL2 SDF SMILES Flexibase

66133181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(1-methylpropyl)-2-[2-(3-phenylpropoxy)-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)	6.84	16.23	-8.76	1	4	0	42	464.609	8	↓ MOL2 SDF SMILES Flexibase

66133182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(1-methylpropyl)-2-[2-(3-phenylpropoxy)-1-naphthalenyl]- 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)	6.84	17.05	-8.87	1	4	0	42	464.609	8	↓ MOL2 SDF SMILES Flexibase

66133183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(1-methylpropyl)-2-[2-(3-phenylpropoxy)-1-naphthalenyl]- 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)	6.84	17.16	-8.85	1	4	0	42	464.609	8	↓ MOL2 SDF SMILES Flexibase

66133184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(1-methylpropyl)-2-[2-(3-phenylpropoxy)-1-naphthalenyl]- 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)	6.84	16.13	-8.53	1	4	0	42	464.609	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 475418
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 = 475418 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=475418&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": "475418"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results