ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35637697

Analogs

34920746
34920748

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-benzyl-4-(4-fluorobenzoyl)-N-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-benzyl-4-(4-fluorobenzoyl…

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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)	3.61	9.74	-11.87	0	5	0	50	410.489	4	↓ MOL2 SDF SMILES Flexibase

35637698

Analogs

34920746
34920748

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-benzyl-4-(4-fluorobenzoyl)-N-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-benzyl-4-(4-fluorobenzoyl…

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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)	3.61	8.46	-9.96	0	5	0	50	410.489	4	↓ MOL2 SDF SMILES Flexibase

35637743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-benzyl-N-methyl-4-(4-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-benzyl-N-methyl-4-(4-meth…

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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)	3.90	9.88	-8.45	0	5	0	50	406.526	4	↓ MOL2 SDF SMILES Flexibase

35637744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-benzyl-N-methyl-4-(4-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-benzyl-N-methyl-4-(4-meth…

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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)	3.90	10.36	-13.08	0	5	0	50	406.526	4	↓ MOL2 SDF SMILES Flexibase

35638379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-methyl-N-[(1S)-1-phenylethyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-ca (3S)-8-methyl-N-[(1S)-1-phenylet…

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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)	4.43	11.09	-14.26	1	5	0	59	474.523	5	↓ MOL2 SDF SMILES Flexibase

35638381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-methyl-N-[(1S)-1-phenylethyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-ca (3R)-8-methyl-N-[(1S)-1-phenylet…

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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)	4.43	9.95	-9.67	1	5	0	59	474.523	5	↓ MOL2 SDF SMILES Flexibase

35638384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-methyl-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-ca (3S)-8-methyl-N-[(1R)-1-phenylet…

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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)	4.43	11.09	-13.87	1	5	0	59	474.523	5	↓ MOL2 SDF SMILES Flexibase

35638386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-methyl-N-[(1R)-1-phenylethyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-ca (3R)-8-methyl-N-[(1R)-1-phenylet…

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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)	4.43	9.88	-11.31	1	5	0	59	474.523	5	↓ MOL2 SDF SMILES Flexibase

35638400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-benzyl-N,8-dimethyl-4-(3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-benzyl-N,8-dimethyl-4-(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)	3.16	11.79	-19.92	0	8	0	96	451.523	5	↓ MOL2 SDF SMILES Flexibase

35638402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-benzyl-N,8-dimethyl-4-(3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-benzyl-N,8-dimethyl-4-(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)	3.16	11.22	-18.89	0	8	0	96	451.523	5	↓ MOL2 SDF SMILES Flexibase

35638469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-benzyl-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-benzyl-4-(3-fluorobenzoyl…

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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)	3.12	8.28	-12.01	1	5	0	59	410.489	4	↓ MOL2 SDF SMILES Flexibase

35638471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-benzyl-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-benzyl-4-(3-fluorobenzoyl…

Find On: PubMed — Wikipedia — Google

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)	3.12	9.49	-15.86	1	5	0	59	410.489	4	↓ MOL2 SDF SMILES Flexibase

35638523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-benzyl-4-(2,6-dimethoxybenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-benzyl-4-(2,6-dimethoxybe…

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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)	2.99	8	-11.83	1	7	0	77	452.551	6	↓ MOL2 SDF SMILES Flexibase

35638525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-benzyl-4-(2,6-dimethoxybenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-benzyl-4-(2,6-dimethoxybe…

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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)	2.99	7.1	-12.55	1	7	0	77	452.551	6	↓ MOL2 SDF SMILES Flexibase

35638551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-benzyl-4-(2-methoxybenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-N-benzyl-4-(2-methoxybenzoy…

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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)	3.53	9.48	-20.45	1	6	0	68	422.525	5	↓ MOL2 SDF SMILES Flexibase

35638553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-benzyl-4-(2-methoxybenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-N-benzyl-4-(2-methoxybenzoy…

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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)	3.53	8.25	-12.94	1	6	0	68	422.525	5	↓ MOL2 SDF SMILES Flexibase

35638782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R,7S)-7-methyl-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxa (3S,5R,7S)-7-methyl-4-(2-methylb…

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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)	4.17	9.19	-9.37	1	5	0	59	420.553	4	↓ MOL2 SDF SMILES Flexibase

35638784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R,7S)-7-methyl-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxa (3R,5R,7S)-7-methyl-4-(2-methylb…

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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)	4.17	9.5	-9.38	1	5	0	59	420.553	4	↓ MOL2 SDF SMILES Flexibase

35638786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,7S)-7-methyl-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxa (3S,5S,7S)-7-methyl-4-(2-methylb…

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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)	4.17	10.97	-15.97	1	5	0	59	420.553	4	↓ MOL2 SDF SMILES Flexibase

35638788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,7S)-7-methyl-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxa (3R,5S,7S)-7-methyl-4-(2-methylb…

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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)	4.17	10.26	-12.82	1	5	0	59	420.553	4	↓ MOL2 SDF SMILES Flexibase

35638790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R,9R)-4-(2,6-dimethoxybenzoyl)-9-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4-azaspiro[ (3S,5R,9R)-4-(2,6-dimethoxybenzo…

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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)	4.10	10.49	-19.85	1	7	0	77	520.548	7	↓ MOL2 SDF SMILES Flexibase

35638792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R,9S)-4-(2,6-dimethoxybenzoyl)-9-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4-azaspiro[ (3S,5R,9S)-4-(2,6-dimethoxybenzo…

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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)	4.10	9.03	-14.39	1	7	0	77	520.548	7	↓ MOL2 SDF SMILES Flexibase

35638794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,9R)-4-(2,6-dimethoxybenzoyl)-9-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4-azaspiro[ (3S,5S,9R)-4-(2,6-dimethoxybenzo…

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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)	4.10	9.03	-14.63	1	7	0	77	520.548	7	↓ MOL2 SDF SMILES Flexibase

35638796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,9S)-4-(2,6-dimethoxybenzoyl)-9-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-4-azaspiro[ (3S,5S,9S)-4-(2,6-dimethoxybenzo…

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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)	4.10	10.49	-19.83	1	7	0	77	520.548	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20796
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 = 20796 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20796&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": "20796"        

    });
</script>

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