ZINC 12

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ZINC Item

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62806427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-amino-[(1S,2R)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-amino-[(1S,2R)-2-methylcy…

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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)	0.15	6.37	-51.63	3	3	1	48	245.346	2	↓ MOL2 SDF SMILES Flexibase

62806428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-amino-[(1S,2S)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-amino-[(1S,2S)-2-methylcy…

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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)	0.15	6.38	-53.61	3	3	1	48	245.346	2	↓ MOL2 SDF SMILES Flexibase

62806429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-amino-[(1R,2R)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-amino-[(1R,2R)-2-methylcy…

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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)	0.15	6.56	-54.45	3	3	1	48	245.346	2	↓ MOL2 SDF SMILES Flexibase

62806430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-amino-[(1R,2S)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-amino-[(1R,2S)-2-methylcy…

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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)	0.15	6.57	-51.91	3	3	1	48	245.346	2	↓ MOL2 SDF SMILES Flexibase

62806483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-amino(cyclopropyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-amino(cyclopropyl)methyl]…

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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)	-0.46	5.92	-53.19	3	3	1	48	231.319	2	↓ MOL2 SDF SMILES Flexibase

62806484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-amino(cyclopropyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-amino(cyclopropyl)methyl]…

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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)	-0.46	5.92	-53.05	3	3	1	48	231.319	2	↓ MOL2 SDF SMILES Flexibase

62806549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(S)-methylamino-[(1S,2R)-2-methylcyclopropyl]methyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(S)-methylamino-[(1S…

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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)	2.40	7.36	-48.16	2	3	1	37	259.373	3	↓ MOL2 SDF SMILES Flexibase

62806550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(S)-methylamino-[(1S,2S)-2-methylcyclopropyl]methyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(S)-methylamino-[(1S…

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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)	2.40	8.07	-47.57	2	3	1	37	259.373	3	↓ MOL2 SDF SMILES Flexibase

62806551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(S)-methylamino-[(1R,2R)-2-methylcyclopropyl]methyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(S)-methylamino-[(1R…

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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)	2.40	8.41	-48.22	2	3	1	37	259.373	3	↓ MOL2 SDF SMILES Flexibase

62806552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(S)-methylamino-[(1R,2S)-2-methylcyclopropyl]methyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(S)-methylamino-[(1R…

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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)	2.40	7.57	-47.93	2	3	1	37	259.373	3	↓ MOL2 SDF SMILES Flexibase

62806591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-cyclopropyl(methylamino)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-cyclopropyl(methylamino)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)	1.79	7.4	-47.22	2	3	1	37	245.346	3	↓ MOL2 SDF SMILES Flexibase

62806592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-cyclopropyl(methylamino)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-cyclopropyl(methylamino)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)	1.79	7.76	-47.3	2	3	1	37	245.346	3	↓ MOL2 SDF SMILES Flexibase

62806629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-ethylamino-[(1R,2S)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-ethylamino-[(1R,2S)-2-met…

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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)	2.77	8.94	-44.21	2	3	1	37	273.4	4	↓ MOL2 SDF SMILES Flexibase

62806630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-ethylamino-[(1R,2S)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-ethylamino-[(1R,2S)-2-met…

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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)	2.77	8.43	-46.33	2	3	1	37	273.4	4	↓ MOL2 SDF SMILES Flexibase

62806631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-ethylamino-[(1S,2S)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-ethylamino-[(1S,2S)-2-met…

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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)	2.77	8.84	-46.93	2	3	1	37	273.4	4	↓ MOL2 SDF SMILES Flexibase

62806632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-ethylamino-[(1S,2S)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-ethylamino-[(1S,2S)-2-met…

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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)	2.77	8.74	-46.98	2	3	1	37	273.4	4	↓ MOL2 SDF SMILES Flexibase

62806663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-cyclopropyl(ethylamino)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-cyclopropyl(ethylamino)me…

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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)	2.17	8.01	-46.75	2	3	1	37	259.373	4	↓ MOL2 SDF SMILES Flexibase

62806664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-cyclopropyl(ethylamino)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-cyclopropyl(ethylamino)me…

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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)	2.17	8.24	-46.42	2	3	1	37	259.373	4	↓ MOL2 SDF SMILES Flexibase

62806677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(R)-[(1R,2S)-2-methylcyclopropyl]-(propylamino)methyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(R)-[(1R,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)	3.28	8.97	-47.69	2	3	1	37	287.427	5	↓ MOL2 SDF SMILES Flexibase

62806678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(S)-[(1R,2S)-2-methylcyclopropyl]-(propylamino)methyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(S)-[(1R,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)	3.28	9.19	-47.16	2	3	1	37	287.427	5	↓ MOL2 SDF SMILES Flexibase

62806679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(R)-[(1S,2S)-2-methylcyclopropyl]-(propylamino)methyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(R)-[(1S,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)	3.28	9.67	-47.9	2	3	1	37	287.427	5	↓ MOL2 SDF SMILES Flexibase

62806680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(S)-[(1S,2S)-2-methylcyclopropyl]-(propylamino)methyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(S)-[(1S,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)	3.28	9.49	-47.78	2	3	1	37	287.427	5	↓ MOL2 SDF SMILES Flexibase

62806695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-cyclopropyl(propylamino)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-cyclopropyl(propylamino)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)	2.67	8.76	-47.55	2	3	1	37	273.4	5	↓ MOL2 SDF SMILES Flexibase

62806696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-cyclopropyl(propylamino)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-cyclopropyl(propylamino)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)	2.67	8.82	-47.39	2	3	1	37	273.4	5	↓ MOL2 SDF SMILES Flexibase

62806784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-hydroxy-[(1S,2R)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-hydroxy-[(1S,2R)-2-methyl…

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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)	1.84	6.05	-7.96	1	3	0	41	245.322	2	↓ MOL2 SDF SMILES Flexibase

62806785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-hydroxy-[(1S,2S)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-hydroxy-[(1S,2S)-2-methyl…

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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)	1.84	5.9	-8.15	1	3	0	41	245.322	2	↓ MOL2 SDF SMILES Flexibase

62806786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-hydroxy-[(1R,2R)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-hydroxy-[(1R,2R)-2-methyl…

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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)	1.84	6.16	-8	1	3	0	41	245.322	2	↓ MOL2 SDF SMILES Flexibase

62806787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-hydroxy-[(1R,2S)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-hydroxy-[(1R,2S)-2-methyl…

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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)	1.84	6.32	-7.86	1	3	0	41	245.322	2	↓ MOL2 SDF SMILES Flexibase

62806852

Analogs

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Popular Name: 6-[(R)-cyclopropyl(hydroxy)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-cyclopropyl(hydroxy)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)	1.24	5.49	-7.85	1	3	0	41	231.295	2	↓ MOL2 SDF SMILES Flexibase

62806853

Analogs

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Popular Name: 6-[(S)-cyclopropyl(hydroxy)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-cyclopropyl(hydroxy)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)	1.24	5.52	-7.86	1	3	0	41	231.295	2	↓ MOL2 SDF SMILES Flexibase

62806976

Analogs

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Popular Name: 6-[(R)-chloro(cyclopropyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-chloro(cyclopropyl)methyl…

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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)	2.61	8.5	-7.3	0	2	0	20	249.741	2	↓ MOL2 SDF SMILES Flexibase

62806977

Analogs

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Popular Name: 6-[(S)-chloro(cyclopropyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-chloro(cyclopropyl)methyl…

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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)	2.61	8.5	-7.33	0	2	0	20	249.741	2	↓ MOL2 SDF SMILES Flexibase

62806996

Analogs

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Popular Name: 6-[(S)-chloro-[(1S,2R)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-chloro-[(1S,2R)-2-methylc…

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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)	3.22	9.3	-7.26	0	2	0	20	263.768	2	↓ MOL2 SDF SMILES Flexibase

62806997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-chloro-[(1S,2S)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-chloro-[(1S,2S)-2-methylc…

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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)	3.22	9.47	-7.37	0	2	0	20	263.768	2	↓ MOL2 SDF SMILES Flexibase

62806998

Analogs

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Popular Name: 6-[(S)-chloro-[(1R,2R)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-chloro-[(1R,2R)-2-methylc…

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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)	3.22	9.38	-7.11	0	2	0	20	263.768	2	↓ MOL2 SDF SMILES Flexibase

62806999

Analogs

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Popular Name: 6-[(S)-chloro-[(1R,2S)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-chloro-[(1R,2S)-2-methylc…

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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)	3.22	9.2	-7.09	0	2	0	20	263.768	2	↓ MOL2 SDF SMILES Flexibase

62807128

Analogs

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Popular Name: 6-[(R)-bromo(cyclopropyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-bromo(cyclopropyl)methyl]…

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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	8.57	-7.04	0	2	0	20	294.192	2	↓ MOL2 SDF SMILES Flexibase

62807129

Analogs

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Popular Name: 6-[(S)-bromo(cyclopropyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-bromo(cyclopropyl)methyl]…

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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	8.57	-7.1	0	2	0	20	294.192	2	↓ MOL2 SDF SMILES Flexibase

62807148

Analogs

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Popular Name: 6-[(S)-bromo-[(1S,2R)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-bromo-[(1S,2R)-2-methylcy…

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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)	3.35	9.37	-7.09	0	2	0	20	308.219	2	↓ MOL2 SDF SMILES Flexibase

62807149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-bromo-[(1S,2S)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-bromo-[(1S,2S)-2-methylcy…

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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)	3.35	9.57	-7.21	0	2	0	20	308.219	2	↓ MOL2 SDF SMILES Flexibase

62807150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-bromo-[(1R,2R)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-bromo-[(1R,2R)-2-methylcy…

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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)	3.35	9.46	-6.96	0	2	0	20	308.219	2	↓ MOL2 SDF SMILES Flexibase

62807151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-bromo-[(1R,2S)-2-methylcyclopropyl]methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-bromo-[(1R,2S)-2-methylcy…

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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)	3.35	9.26	-6.92	0	2	0	20	308.219	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 30689 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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">
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