ZINC 12

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ZINC Item

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49410020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(3-chlorobenzoyl)-1,6-dimethyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 1'-(3-chlorobenzoyl)-1,6-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)	3.17	8.45	-13.23	1	5	0	53	383.879	1	↓ MOL2 SDF SMILES Flexibase

49410021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(4-bromobenzoyl)-1,6-dimethyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 1'-(4-bromobenzoyl)-1,6-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)	3.32	8.57	-12.31	1	5	0	53	428.33	1	↓ MOL2 SDF SMILES Flexibase

49410025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,6-dimethyl-1'-(3,4,5-trimethoxybenzoyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one 1,6-dimethyl-1'-(3,4,5-trimethox…

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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)	2.14	7.07	-15.72	1	8	0	80	439.512	4	↓ MOL2 SDF SMILES Flexibase

49410027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(3,5-dimethoxybenzoyl)-1,6-dimethyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 1'-(3,5-dimethoxybenzoyl)-1,6-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)	2.55	6.55	-14.9	1	7	0	71	409.486	3	↓ MOL2 SDF SMILES Flexibase

49410029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(3,4-dimethoxybenzoyl)-1,6-dimethyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 1'-(3,4-dimethoxybenzoyl)-1,6-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)	2.16	7.16	-15.81	1	7	0	71	409.486	3	↓ MOL2 SDF SMILES Flexibase

49410031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(3-methoxybenzoyl)-1,6-dimethyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 1'-(3-methoxybenzoyl)-1,6-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)	2.54	7.24	-14.8	1	6	0	62	379.46	2	↓ MOL2 SDF SMILES Flexibase

49410033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-benzoyl-1,6-dimethyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 1'-benzoyl-1,6-dimethyl-spiro[3H…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	7.94	-13.12	1	5	0	53	349.434	1	↓ MOL2 SDF SMILES Flexibase

49410035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(3-chloro-4-fluoro-benzoyl)-1,6-dimethyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 1'-(3-chloro-4-fluoro-benzoyl)-1…

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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)	3.28	8.49	-13.34	1	5	0	53	401.869	1	↓ MOL2 SDF SMILES Flexibase

49410040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-1'-(3-fluorobenzoyl)-1-methyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 6-fluoro-1'-(3-fluorobenzoyl)-1-…

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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)	2.37	7	-20.48	1	5	0	53	371.387	1	↓ MOL2 SDF SMILES Flexibase

49410042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-1-methyl-1'-(3,4,5-trimethoxybenzoyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one 6-fluoro-1-methyl-1'-(3,4,5-trim…

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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)	1.86	6.08	-21.08	1	8	0	80	443.475	4	↓ MOL2 SDF SMILES Flexibase

49410044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(3-chloro-4-fluoro-benzoyl)-6-fluoro-1-methyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 1'-(3-chloro-4-fluoro-benzoyl)-6…

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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)	3.00	7.49	-20.07	1	5	0	53	405.832	1	↓ MOL2 SDF SMILES Flexibase

49410046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(3-chlorobenzoyl)-7-fluoro-1-methyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 1'-(3-chlorobenzoyl)-7-fluoro-1-…

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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)	2.88	7.46	-16.78	1	5	0	53	387.842	1	↓ MOL2 SDF SMILES Flexibase

49410048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(4-bromobenzoyl)-7-fluoro-1-methyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 1'-(4-bromobenzoyl)-7-fluoro-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)	3.04	8	-11.05	1	5	0	53	432.293	1	↓ MOL2 SDF SMILES Flexibase

49410052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-fluoro-1-methyl-1'-(3,4,5-trimethoxybenzoyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one 7-fluoro-1-methyl-1'-(3,4,5-trim…

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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)	1.86	6.1	-18.37	1	8	0	80	443.475	4	↓ MOL2 SDF SMILES Flexibase

49410054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(3,4-dimethoxybenzoyl)-7-fluoro-1-methyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 1'-(3,4-dimethoxybenzoyl)-7-fluo…

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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	6.17	-18.67	1	7	0	71	413.449	3	↓ MOL2 SDF SMILES Flexibase

49410055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(3,5-difluorobenzoyl)-7-fluoro-1-methyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 1'-(3,5-difluorobenzoyl)-7-fluor…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.48	7.09	-14.15	1	5	0	53	389.377	1	↓ MOL2 SDF SMILES Flexibase

49410059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-1'-(3-fluorobenzoyl)-1-methyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 6-chloro-1'-(3-fluorobenzoyl)-1-…

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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)	2.88	7.42	-19.71	1	5	0	53	387.842	1	↓ MOL2 SDF SMILES Flexibase

49410063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-1'-(2,4-dimethoxybenzoyl)-1-methyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 6-chloro-1'-(2,4-dimethoxybenzoy…

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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)	3.33	6.71	-20.77	1	7	0	71	429.904	3	↓ MOL2 SDF SMILES Flexibase

49410064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-1'-(3,4-dimethoxybenzoyl)-1-methyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 6-chloro-1'-(3,4-dimethoxybenzoy…

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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	6.57	-20.69	1	7	0	71	429.904	3	↓ MOL2 SDF SMILES Flexibase

49410066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-benzoyl-6-chloro-1-methyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 1'-benzoyl-6-chloro-1-methyl-spi…

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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)	2.74	7.35	-17.18	1	5	0	53	369.852	1	↓ MOL2 SDF SMILES Flexibase

49410068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-1'-(3,5-dimethylbenzoyl)-1-methyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 6-chloro-1'-(3,5-dimethylbenzoyl…

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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)	3.56	9.1	-12.9	1	5	0	53	397.906	1	↓ MOL2 SDF SMILES Flexibase

49410069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-1'-(3,5-difluorobenzoyl)-1-methyl-spiro[3H-quinazoline-2,4'-piperidine]-4-one 6-chloro-1'-(3,5-difluorobenzoyl…

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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)	3.00	7.49	-16	1	5	0	53	405.832	1	↓ MOL2 SDF SMILES Flexibase

49410071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-(4-bromobenzoyl)-1-ethyl-6-fluoro-spiro[3H-quinazoline-2,4'-piperidine]-4-one 1'-(4-bromobenzoyl)-1-ethyl-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)	3.41	8.28	-17.47	1	5	0	53	446.32	2	↓ MOL2 SDF SMILES Flexibase

49410075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one 8-chloro-1'-(3,5-dimethoxybenzoy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	5.03	-12.93	2	7	0	80	415.877	3	↓ MOL2 SDF SMILES Flexibase

49410077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-1'-(3,4-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one 8-chloro-1'-(3,4-dimethoxybenzoy…

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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	5.64	-14.13	2	7	0	80	415.877	3	↓ MOL2 SDF SMILES Flexibase

49410085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-1'-(3,5-dimethylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one 7-chloro-1'-(3,5-dimethylbenzoyl…

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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)	3.32	7.58	-14.16	2	5	0	61	383.879	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 487341
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 = 487341 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=487341&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": "487341"        

    });
</script>

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