ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52893848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(3,4-dimethoxyphenyl)methyl]-…

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)	0.83	6.4	-16.3	1	7	0	82	367.405	7	↓ MOL2 SDF SMILES Flexibase

52936837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(4-oxocinnolin-1-yl)propanamide N-[[4-(difluoromethoxy)phenyl]me…

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)	2.04	8.89	-17.26	0	6	0	64	387.386	7	↓ MOL2 SDF SMILES Flexibase

52936991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methoxyphenyl)methyl]-N-methyl-3-(4-oxocinnolin-1-yl)propanamide N-[(3-methoxyphenyl)methyl]-N-me…

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)	1.46	8.61	-16.08	0	6	0	64	351.406	6	↓ MOL2 SDF SMILES Flexibase

52937062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1S)-1-(2,4-dichlorophenyl)et…

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)	3.02	9.03	-14.22	1	5	0	64	390.27	5	↓ MOL2 SDF SMILES Flexibase

52937067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1R)-1-(2,4-dichlorophenyl)et…

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)	3.02	8.98	-13.78	1	5	0	64	390.27	5	↓ MOL2 SDF SMILES Flexibase

52937089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-chlorophenyl)methyl]-N-methyl-3-(4-oxocinnolin-1-yl)propanamide N-[(3-chlorophenyl)methyl]-N-met…

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)	2.08	9.82	-14.76	0	5	0	55	355.825	5	↓ MOL2 SDF SMILES Flexibase

52937126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-(4-oxocinnolin-1-yl)propanamide N-[(2,3-dichlorophenyl)methyl]-N…

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)	2.69	10.85	-13.93	0	5	0	55	390.27	5	↓ MOL2 SDF SMILES Flexibase

52937131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chloro-6-fluoro-phenyl)methyl]-N-methyl-3-(4-oxocinnolin-1-yl)propanamide N-[(2-chloro-6-fluoro-phenyl)met…

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)	2.17	9.65	-12.04	0	5	0	55	373.815	5	↓ MOL2 SDF SMILES Flexibase

52937162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-(2-methoxyethyl)-3-(4-oxocinnolin-1-yl)propanamide N-benzyl-N-(2-methoxyethyl)-3-(4…

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)	1.41	9.64	-13.42	0	6	0	64	365.433	8	↓ MOL2 SDF SMILES Flexibase

52937164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-tert-butylphenyl)methyl]-N-methyl-3-(4-oxocinnolin-1-yl)propanamide N-[(4-tert-butylphenyl)methyl]-N…

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)	3.13	11.63	-12.97	0	5	0	55	377.488	6	↓ MOL2 SDF SMILES Flexibase

52937179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-N-methyl-3-(4-oxocinnolin-1-yl)propanamide N-[(4-chlorophenyl)methyl]-N-met…

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)	2.10	9.83	-13.65	0	5	0	55	355.825	5	↓ MOL2 SDF SMILES Flexibase

52937196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-3-(4-oxocinnolin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide N-methyl-3-(4-oxocinnolin-1-yl)-…

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)	2.32	10.31	-14.48	0	5	0	55	389.377	6	↓ MOL2 SDF SMILES Flexibase

52937296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluoro-4-methoxy-phenyl)methyl]-N-methyl-3-(4-oxocinnolin-1-yl)propanamide N-[(3-fluoro-4-methoxy-phenyl)me…

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)	1.57	8.68	-18.79	0	6	0	64	369.396	6	↓ MOL2 SDF SMILES Flexibase

52937321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1S)-1-(2-fluorophenyl)ethyl]…

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)	1.86	8.12	-15.21	1	5	0	64	339.37	5	↓ MOL2 SDF SMILES Flexibase

52937323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1R)-1-(2-fluorophenyl)ethyl]…

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)	1.86	8.11	-14.8	1	5	0	64	339.37	5	↓ MOL2 SDF SMILES Flexibase

52937569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(4-oxocinnolin-1-yl)propanamide N-[(3,4-dimethoxyphenyl)methyl]-…

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)	1.07	8.5	-17.63	0	7	0	74	381.432	7	↓ MOL2 SDF SMILES Flexibase

52937573

Analogs

44889049
44889053

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-isopropylphenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1R)-1-(4-isopropylphenyl)eth…

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)	3.25	9.96	-12.16	1	5	0	64	363.461	6	↓ MOL2 SDF SMILES Flexibase

52937575

Analogs

44889049
44889053

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-isopropylphenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1S)-1-(4-isopropylphenyl)eth…

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)	3.25	9.96	-12.45	1	5	0	64	363.461	6	↓ MOL2 SDF SMILES Flexibase

52937628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-chlorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1S)-1-(2-chlorophenyl)ethyl]…

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)	2.37	8.52	-14.22	1	5	0	64	355.825	5	↓ MOL2 SDF SMILES Flexibase

52937630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-chlorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1R)-1-(2-chlorophenyl)ethyl]…

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)	2.37	8.47	-13.93	1	5	0	64	355.825	5	↓ MOL2 SDF SMILES Flexibase

52937633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1S)-1-(3-chlorophenyl)ethyl]…

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)	2.40	8.54	-13.91	1	5	0	64	355.825	5	↓ MOL2 SDF SMILES Flexibase

52937636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1R)-1-(3-chlorophenyl)ethyl]…

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)	2.40	8.54	-13.34	1	5	0	64	355.825	5	↓ MOL2 SDF SMILES Flexibase

52937714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1S)-1-(2,4-difluorophenyl)et…

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)	2.00	8.2	-15.35	1	5	0	64	357.36	5	↓ MOL2 SDF SMILES Flexibase

52937717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1R)-1-(2,4-difluorophenyl)et…

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)	2.00	8.16	-14.91	1	5	0	64	357.36	5	↓ MOL2 SDF SMILES Flexibase

52937759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-(4-oxocinnolin-1-yl)propanamide N-[(3,4-dimethoxyphenyl)methyl]-…

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)	1.45	9.42	-16.99	0	7	0	74	395.459	8	↓ MOL2 SDF SMILES Flexibase

52937905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1S)-1-(3,4-dichlorophenyl)et…

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)	3.02	9	-14.68	1	5	0	64	390.27	5	↓ MOL2 SDF SMILES Flexibase

52937907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1R)-1-(3,4-dichlorophenyl)et…

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)	3.02	9	-14.11	1	5	0	64	390.27	5	↓ MOL2 SDF SMILES Flexibase

52937935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-oxocinnolin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide 3-(4-oxocinnolin-1-yl)-N-[(3,4,5…

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)	0.81	6.32	-17.79	1	8	0	92	397.431	8	↓ MOL2 SDF SMILES Flexibase

52938164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-methoxy-5-methyl-phenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1R)-1-(2-methoxy-5-methyl-ph…

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)	2.17	8.1	-14.29	1	6	0	73	365.433	6	↓ MOL2 SDF SMILES Flexibase

52938167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-methoxy-5-methyl-phenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1S)-1-(2-methoxy-5-methyl-ph…

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)	2.17	8.11	-14.63	1	6	0	73	365.433	6	↓ MOL2 SDF SMILES Flexibase

52938210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-dimethylaminophenyl)methyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(4-dimethylaminophenyl)methyl…

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)	1.28	7.62	-13.18	1	6	0	67	350.422	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	8.37	-100.09	2	6	0	68	351.43	6	↓ MOL2 SDF SMILES Flexibase

52938270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-3-(4-oxocinnolin-1-yl)propanamide N-[(2,4-dimethoxyphenyl)methyl]-…

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)	1.47	9.22	-15.47	0	7	0	74	381.432	7	↓ MOL2 SDF SMILES Flexibase

52938285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-methyl-N-[(1S)-1-(3-nitropheny…

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)	1.92	10.98	-16.43	0	8	0	101	380.404	6	↓ MOL2 SDF SMILES Flexibase

52938288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-methyl-N-[(1R)-1-(3-nitropheny…

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)	1.92	10.19	-19.44	0	8	0	101	380.404	6	↓ MOL2 SDF SMILES Flexibase

52938329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methoxy-5-methyl-phenyl)methyl]-N-methyl-3-(4-oxocinnolin-1-yl)propanamide N-[(2-methoxy-5-methyl-phenyl)me…

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)	1.86	10.6	-13.52	0	6	0	64	365.433	6	↓ MOL2 SDF SMILES Flexibase

52938358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-oxocinnolin-1-yl)propanamide N-[(4-methoxyphenyl)methyl]-N-me…

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)	1.48	8.61	-14.56	0	6	0	64	351.406	6	↓ MOL2 SDF SMILES Flexibase

52938521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1S)-1-(3-fluoro-4-methoxy-ph…

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)	1.89	7.41	-17.32	1	6	0	73	369.396	6	↓ MOL2 SDF SMILES Flexibase

52938524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1R)-1-(3-fluoro-4-methoxy-ph…

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)	1.89	7.4	-16.7	1	6	0	73	369.396	6	↓ MOL2 SDF SMILES Flexibase

52938527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1S)-1-(2,5-dimethoxyphenyl)e…

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)	1.78	6.73	-15	1	7	0	82	381.432	7	↓ MOL2 SDF SMILES Flexibase

52938530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1R)-1-(2,5-dimethoxyphenyl)e…

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)	1.78	6.7	-14.65	1	7	0	82	381.432	7	↓ MOL2 SDF SMILES Flexibase

58338697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methoxyphenyl)methyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(2-methoxyphenyl)methyl]-3-(4…

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)	1.19	6.54	-13.62	1	6	0	73	337.379	6	↓ MOL2 SDF SMILES Flexibase

58347117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-methoxyphenyl)propyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1S)-1-(4-methoxyphenyl)propy…

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)	1.40	7.96	-13.72	1	6	0	73	365.433	7	↓ MOL2 SDF SMILES Flexibase

58347119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-methoxyphenyl)propyl]-3-(4-oxocinnolin-1-yl)propanamide N-[(1R)-1-(4-methoxyphenyl)propy…

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)	1.40	7.94	-13.4	1	6	0	73	365.433	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29558
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 = 29558 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29558&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": "29558"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations