ZINC 12

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)	1.92	7.66	-49.41	3	6	1	63	352.462	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.42	-11.17	2	6	0	62	351.454	4	↓ MOL2 SDF SMILES Flexibase

55036824

Analogs

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Popular Name: 1'-(cyclopropanecarbonyl)-1-(3,3-dimethylbutyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1'-(cyclopropanecarbonyl)-1-(3,3…

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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)	3.69	9.9	-11.58	1	5	0	53	369.509	4	↓ MOL2 SDF SMILES Flexibase

55042200

Analogs

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Popular Name: 1-methyl-1'-(5-methylpyridine-3-carbonyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1-methyl-1'-(5-methylpyridine-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)	1.28	6.67	-14.92	1	6	0	66	350.422	1	↓ MOL2 SDF SMILES Flexibase

55054290

Analogs

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Popular Name: 1'-(2-methylthieno[2,3-d]pyrimidin-4-yl)spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one 1'-(2-methylthieno[2,3-d]pyrimid…

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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	6.81	-12.74	2	6	0	70	365.462	1	↓ MOL2 SDF SMILES Flexibase

55060860

Analogs

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Popular Name: 1-butyl-1'-(3,3-dimethylbutanoyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1-butyl-1'-(3,3-dimethylbutanoyl…

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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)	4.25	10.15	-10.31	1	5	0	53	371.525	5	↓ MOL2 SDF SMILES Flexibase

55071659

Analogs

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Popular Name: 1'-(cyclopentanecarbonyl)-1-[(3-methylimidazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-o 1'-(cyclopentanecarbonyl)-1-[(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)	1.48	10.88	-39.44	2	7	1	72	408.526	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	10.37	-13.99	1	7	0	70	407.518	3	↓ MOL2 SDF SMILES Flexibase

55073695

Analogs

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Popular Name: 1-isopentyl-1'-[(3R)-tetrahydrofuran-3-carbonyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1-isopentyl-1'-[(3R)-tetrahydrof…

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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)	2.98	7.9	-13.55	1	6	0	62	385.508	4	↓ MOL2 SDF SMILES Flexibase

55073699

Analogs

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Popular Name: 1-isopentyl-1'-[(3S)-tetrahydrofuran-3-carbonyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1-isopentyl-1'-[(3S)-tetrahydrof…

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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)	2.98	7.94	-11.81	1	6	0	62	385.508	4	↓ MOL2 SDF SMILES Flexibase

55073760

Analogs

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Popular Name: 1'-(1-methylcyclopropanecarbonyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4H-quinoxaline-3,4' 1'-(1-methylcyclopropanecarbonyl…

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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	6.57	-16.93	1	8	0	92	395.463	3	↓ MOL2 SDF SMILES Flexibase

55089836

Analogs

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Popular Name: 1'-(2-cyclopropylacetyl)-1-(3,3-dimethylbutyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1'-(2-cyclopropylacetyl)-1-(3,3-…

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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)	3.96	10.71	-11.77	1	5	0	53	383.536	5	↓ MOL2 SDF SMILES Flexibase

55089941

Analogs

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Popular Name: 1-butyl-1'-(2,2-dimethylbutanoyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1-butyl-1'-(2,2-dimethylbutanoyl…

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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)	4.32	9.43	-11.81	1	5	0	53	371.525	5	↓ MOL2 SDF SMILES Flexibase

55090974

Analogs

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Popular Name: 1'-[2-(2-methylallyloxy)benzoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one 1'-[2-(2-methylallyloxy)benzoyl]…

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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)	3.59	8.05	-16.57	2	6	0	71	391.471	4	↓ MOL2 SDF SMILES Flexibase

55100278

Analogs

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Popular Name: 1'-(3,3-dimethylbutanoyl)-1-[(3-methylimidazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-o 1'-(3,3-dimethylbutanoyl)-1-[(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)	1.67	11.09	-38.01	2	7	1	72	410.542	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	10.58	-12.85	1	7	0	70	409.534	4	↓ MOL2 SDF SMILES Flexibase

55107399

Analogs

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Popular Name: 1'-cyclopentyl-1-(2,2-dimethylpropyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1'-cyclopentyl-1-(2,2-dimethylpr…

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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)	4.62	11.12	-38.38	2	4	1	37	356.534	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	8.93	-5.08	1	4	0	36	355.526	3	↓ MOL2 SDF SMILES Flexibase

55107503

Analogs

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Popular Name: 1-(4-isobutyl-3-oxo-spiro[1H-quinoxaline-2,4'-piperidine]-1'-yl)-4-methyl-pentane-1,2-dione 1-(4-isobutyl-3-oxo-spiro[1H-qui…

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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)	2.79	9.28	-7.78	1	6	0	70	385.508	5	↓ MOL2 SDF SMILES Flexibase

55119113

Analogs

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Popular Name: 1-(3,3-dimethylbutyl)-1'-(2,2-dimethylpropanoyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1-(3,3-dimethylbutyl)-1'-(2,2-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)	4.52	9.83	-11.68	1	5	0	53	385.552	4	↓ MOL2 SDF SMILES Flexibase

55119130

Analogs

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Popular Name: 1'-cyclobutyl-1-(2,2-dimethylpropyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1'-cyclobutyl-1-(2,2-dimethylpro…

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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)	3.88	10.53	-37.68	2	4	1	37	342.507	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	8.37	-5.1	1	4	0	36	341.499	3	↓ MOL2 SDF SMILES Flexibase

55119210

Analogs

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Popular Name: 1'-(2-cyclopropylacetyl)-1-isopentyl-spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1'-(2-cyclopropylacetyl)-1-isope…

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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)	3.64	10.32	-11.86	1	5	0	53	369.509	5	↓ MOL2 SDF SMILES Flexibase

55119619

Analogs

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Popular Name: (2S)-N-ethyl-2-[1'-[(2R)-2-methylbutyl]-2-oxo-spiro[4H-quinoxaline-3,4'-piperidine]-1-yl]propanamide (2S)-N-ethyl-2-[1'-[(2R)-2-methy…

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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)	2.96	9.71	-44.2	3	6	1	66	387.548	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	7.79	-13.39	2	6	0	65	386.54	6	↓ MOL2 SDF SMILES Flexibase

55119621

Analogs

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Popular Name: (2S)-N-ethyl-2-[1'-[(2S)-2-methylbutyl]-2-oxo-spiro[4H-quinoxaline-3,4'-piperidine]-1-yl]propanamide (2S)-N-ethyl-2-[1'-[(2S)-2-methy…

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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)	2.96	9.65	-44.59	3	6	1	66	387.548	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	7.72	-13.47	2	6	0	65	386.54	6	↓ MOL2 SDF SMILES Flexibase

55119622

Analogs

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Popular Name: (2R)-N-ethyl-2-[1'-[(2R)-2-methylbutyl]-2-oxo-spiro[4H-quinoxaline-3,4'-piperidine]-1-yl]propanamide (2R)-N-ethyl-2-[1'-[(2R)-2-methy…

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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)	2.96	8.51	-44.29	3	6	1	66	387.548	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.56	-9.94	2	6	0	65	386.54	6	↓ MOL2 SDF SMILES Flexibase

55119624

Analogs

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Popular Name: (2R)-N-ethyl-2-[1'-[(2S)-2-methylbutyl]-2-oxo-spiro[4H-quinoxaline-3,4'-piperidine]-1-yl]propanamide (2R)-N-ethyl-2-[1'-[(2S)-2-methy…

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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)	2.96	8.52	-44.72	3	6	1	66	387.548	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.54	-10.07	2	6	0	65	386.54	6	↓ MOL2 SDF SMILES Flexibase

55153026

Analogs

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Popular Name: 1'-cyclohexyl-1-isobutyl-spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1'-cyclohexyl-1-isobutyl-spiro[4…

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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)	4.55	11.37	-39.19	2	4	1	37	356.534	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	9.02	-5.23	1	4	0	36	355.526	3	↓ MOL2 SDF SMILES Flexibase

55153208

Analogs

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Popular Name: (2R)-N-ethyl-2-(1'-isopentyl-2-oxo-spiro[4H-quinoxaline-3,4'-piperidine]-1-yl)propanamide (2R)-N-ethyl-2-(1'-isopentyl-2-o…

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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	8.46	-45.29	3	6	1	66	387.548	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	6.22	-10.01	2	6	0	65	386.54	6	↓ MOL2 SDF SMILES Flexibase

55153211

Analogs

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Popular Name: (2S)-N-ethyl-2-(1'-isopentyl-2-oxo-spiro[4H-quinoxaline-3,4'-piperidine]-1-yl)propanamide (2S)-N-ethyl-2-(1'-isopentyl-2-o…

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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	9.59	-45.28	3	6	1	66	387.548	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	7.35	-13.58	2	6	0	65	386.54	6	↓ MOL2 SDF SMILES Flexibase

65527335

Analogs

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Popular Name: 1'-(5-ethyl-2-methyl-pyrimidin-4-yl)spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one 1'-(5-ethyl-2-methyl-pyrimidin-4…

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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	7.46	-38.65	3	6	1	71	338.435	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	7.02	-10.79	2	6	0	70	337.427	2	↓ MOL2 SDF SMILES Flexibase

55568713

Analogs

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Popular Name: 1-butyl-1'-[(3S)-3-methylpentanoyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1-butyl-1'-[(3S)-3-methylpentano…

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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)	4.18	10.3	-11.22	1	5	0	53	371.525	6	↓ MOL2 SDF SMILES Flexibase

55568714

Analogs

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Popular Name: 1-butyl-1'-[(3R)-3-methylpentanoyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1-butyl-1'-[(3R)-3-methylpentano…

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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)	4.18	10.3	-11.2	1	5	0	53	371.525	6	↓ MOL2 SDF SMILES Flexibase

55575664

Analogs

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Popular Name: 1'-acetyl-1-(3,3-dimethylbutyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1'-acetyl-1-(3,3-dimethylbutyl)s…

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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)	2.86	8.39	-12.09	1	5	0	53	343.471	3	↓ MOL2 SDF SMILES Flexibase

55575911

Analogs

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Popular Name: 1'-(3-hydroxypropanoyl)-1-propyl-spiro[4H-quinoxaline-3,4'-piperidine]-2-one 1'-(3-hydroxypropanoyl)-1-propyl…

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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)	1.36	4.14	-11.92	2	6	0	73	331.416	4	↓ MOL2 SDF SMILES Flexibase

67447282

Analogs

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Popular Name: 1'-[2-methyl-6-[(3R)-3-piperidyl]pyrimidin-4-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one 1'-[2-methyl-6-[(3R)-3-piperidyl…

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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)	1.52	7.1	-49.37	4	7	1	87	393.515	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	7.7	-104.58	5	7	2	88	394.523	2	↓ MOL2 SDF SMILES Flexibase

67447283

Analogs

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Popular Name: 1'-[2-methyl-6-[(3S)-3-piperidyl]pyrimidin-4-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one 1'-[2-methyl-6-[(3S)-3-piperidyl…

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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)	1.52	7.1	-48.15	4	7	1	87	393.515	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	7.7	-105.2	5	7	2	88	394.523	2	↓ MOL2 SDF SMILES Flexibase

67472682

Analogs

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Popular Name: 1'-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-on 1'-(5,6,7,8-tetrahydropyrido[3,4…

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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	5.93	-57.4	4	7	1	87	351.434	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	4.58	-11.29	3	7	0	82	350.426	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	4.99	-37.88	4	7	1	83	351.434	1	↓ MOL2 SDF SMILES Flexibase

67725881

Analogs

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Popular Name: N-allyl-4-ethyl-3-oxo-spiro[1H-quinoxaline-2,4'-piperidine]-1'-carboxamide N-allyl-4-ethyl-3-oxo-spiro[1H-q…

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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)	2.75	6.24	-12.46	2	6	0	65	328.416	3	↓ MOL2 SDF SMILES Flexibase

67726902

Analogs

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Popular Name: 1'-[2-methyl-6-(4-piperidyl)pyrimidin-4-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one 1'-[2-methyl-6-(4-piperidyl)pyri…

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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)	1.52	7.13	-52.74	4	7	1	87	393.515	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	7.74	-101.07	5	7	2	88	394.523	2	↓ MOL2 SDF SMILES Flexibase

67935393

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-2-[2-oxo-1'-(1H-pyrazole-4-carbonyl)spiro[4H-quinoxaline-3,4'-piperidine]-1-yl]acetamide N-isopropyl-2-[2-oxo-1'-(1H-pyra…

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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)	0.67	4.59	-19.02	3	9	0	110	410.478	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 386563
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 = 386563 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=386563&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": "386563"        

    });
</script>

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