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

2784960

Analogs

36786493
36786494

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl-[3-(4-fluoroanilino)-3-keto-propyl]-propyl-ammonium cyclopropylmethyl-[3-(4-fluoroan…

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)	3.33	1.68	-43.76	2	3	1	33	279.379	8	↓ MOL2 SDF SMILES Flexibase

69236825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-amino-4-chloro-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(3-amino-4-chloro-phenyl)-3-[c…

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)	2.75	6.85	-42.3	4	4	1	60	296.822	7	↓ MOL2 SDF SMILES Flexibase

69236827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-amino-5-chloro-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(2-amino-5-chloro-phenyl)-3-[c…

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)	2.75	7.09	-43.31	4	4	1	60	296.822	7	↓ MOL2 SDF SMILES Flexibase

69236834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-amino-4-methoxy-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(2-amino-4-methoxy-phenyl)-3-[…

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)	2.13	5.87	-43.48	4	5	1	69	292.403	8	↓ MOL2 SDF SMILES Flexibase

69236835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-amino-2-methyl-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(5-amino-2-methyl-phenyl)-3-[c…

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)	2.12	7.13	-41.33	4	4	1	60	276.404	7	↓ MOL2 SDF SMILES Flexibase

69236836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-2-methyl-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(4-amino-2-methyl-phenyl)-3-[c…

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)	2.12	7.14	-41.07	4	4	1	60	276.404	7	↓ MOL2 SDF SMILES Flexibase

69236862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-amino-2-fluoro-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(5-amino-2-fluoro-phenyl)-3-[c…

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)	1.83	6.35	-40.05	4	4	1	60	280.367	7	↓ MOL2 SDF SMILES Flexibase

69236865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-amino-4-fluoro-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(3-amino-4-fluoro-phenyl)-3-[c…

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)	2.24	6.35	-43.31	4	4	1	60	280.367	7	↓ MOL2 SDF SMILES Flexibase

69236902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-aminophenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(2-aminophenyl)-3-[cyclopropyl…

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	6.58	-41.51	4	4	1	60	262.377	7	↓ MOL2 SDF SMILES Flexibase

69236909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-amino-4-fluoro-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(2-amino-4-fluoro-phenyl)-3-[c…

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)	2.24	6.65	-44.05	4	4	1	60	280.367	7	↓ MOL2 SDF SMILES Flexibase

69236918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-2-methoxy-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(4-amino-2-methoxy-phenyl)-3-[…

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)	1.72	5.66	-39.42	4	5	1	69	292.403	8	↓ MOL2 SDF SMILES Flexibase

69236957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-aminophenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(3-aminophenyl)-3-[cyclopropyl…

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)	1.72	6.26	-41.04	4	4	1	60	262.377	7	↓ MOL2 SDF SMILES Flexibase

69237018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-aminophenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(4-aminophenyl)-3-[cyclopropyl…

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)	1.74	6.26	-40.6	4	4	1	60	262.377	7	↓ MOL2 SDF SMILES Flexibase

69237072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-amino-4,6-dichloro-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(2-amino-4,6-dichloro-phenyl)-…

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)	3.36	7.51	-41.96	4	4	1	60	331.267	7	↓ MOL2 SDF SMILES Flexibase

69237078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-amino-2-methoxy-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(5-amino-2-methoxy-phenyl)-3-[…

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)	1.72	5.64	-39.88	4	5	1	69	292.403	8	↓ MOL2 SDF SMILES Flexibase

69237081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-amino-2-methyl-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(3-amino-2-methyl-phenyl)-3-[c…

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)	2.50	7.25	-41.63	4	4	1	60	276.404	7	↓ MOL2 SDF SMILES Flexibase

69237120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-2-chloro-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(4-amino-2-chloro-phenyl)-3-[c…

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)	2.35	6.88	-38.97	4	4	1	60	296.822	7	↓ MOL2 SDF SMILES Flexibase

69237123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-amino-4-chloro-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(2-amino-4-chloro-phenyl)-3-[c…

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)	2.75	7.1	-43.13	4	4	1	60	296.822	7	↓ MOL2 SDF SMILES Flexibase

69237124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-2,6-dichloro-phenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(4-amino-2,6-dichloro-phenyl)-…

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)	2.95	7.36	-37.85	4	4	1	60	331.267	7	↓ MOL2 SDF SMILES Flexibase

69237234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(aminomethyl)phenyl]-3-[cyclopropylmethyl(ethyl)amino]propanamide N-[3-(aminomethyl)phenyl]-3-[cyc…

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)	1.82	6.42	-96.48	5	4	2	61	277.412	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	6.02	-41.38	4	4	1	60	276.404	8	↓ MOL2 SDF SMILES Flexibase

69237264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(aminomethyl)phenyl]-3-[cyclopropylmethyl(ethyl)amino]propanamide N-[4-(aminomethyl)phenyl]-3-[cyc…

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)	1.85	6.42	-90.65	5	4	2	61	277.412	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	6.02	-41.02	4	4	1	60	276.404	8	↓ MOL2 SDF SMILES Flexibase

69237272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(aminomethyl)phenyl]-3-[cyclopropylmethyl(ethyl)amino]propanamide N-[2-(aminomethyl)phenyl]-3-[cyc…

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)	1.80	6.63	-106.88	5	4	2	61	277.412	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	6.22	-39.13	4	4	1	60	276.404	8	↓ MOL2 SDF SMILES Flexibase

69238126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanophenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(2-cyanophenyl)-3-[cyclopropyl…

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	8.85	-40.04	2	4	1	57	272.372	7	↓ MOL2 SDF SMILES Flexibase

69238148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-cyanophenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(4-cyanophenyl)-3-[cyclopropyl…

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)	2.42	8.79	-46.8	2	4	1	57	272.372	7	↓ MOL2 SDF SMILES Flexibase

69238177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyanophenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(3-cyanophenyl)-3-[cyclopropyl…

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)	2.39	8.78	-46.21	2	4	1	57	272.372	7	↓ MOL2 SDF SMILES Flexibase

69238219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-carbamothioylphenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(4-carbamothioylphenyl)-3-[cyc…

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)	2.46	7.62	-53.91	4	4	1	60	306.455	8	↓ MOL2 SDF SMILES Flexibase

69238220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-carbamothioylphenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(2-carbamothioylphenyl)-3-[cyc…

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)	2.41	8.15	-38.06	4	4	1	60	306.455	8	↓ MOL2 SDF SMILES Flexibase

69238223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-carbamothioylphenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide N-(3-carbamothioylphenyl)-3-[cyc…

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)	2.44	7.61	-50.99	4	4	1	60	306.455	8	↓ MOL2 SDF SMILES Flexibase

49237909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]propanamide N-(4-bromophenyl)-3-[cyclopropyl…

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)	3.10	8.32	-43.58	2	3	1	34	312.231	6	↓ MOL2 SDF SMILES Flexibase

49237911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]propanamide N-(2-bromophenyl)-3-[cyclopropyl…

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)	3.05	8.48	-39.96	2	3	1	34	312.231	6	↓ MOL2 SDF SMILES Flexibase

49237960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[cyclopropylmethyl(methyl)amino]propanoylamino]benzamide 4-[3-[cyclopropylmethyl(methyl)a…

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)	1.11	4.48	-51.54	4	5	1	77	276.36	7	↓ MOL2 SDF SMILES Flexibase

49237962

Analogs

42165950
42165951

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-cyano-phenyl)-3-[cyclopropylmethyl(methyl)amino]propanamide N-(3-chloro-4-cyano-phenyl)-3-[c…

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)	2.65	8.53	-49.09	2	4	1	57	292.79	6	↓ MOL2 SDF SMILES Flexibase

49238235

Analogs

42167166
42167167

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[cyclopropylmethyl(methyl)amino]-N-(2-nitrophenyl)propanamide 3-[cyclopropylmethyl(methyl)amin…

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)	2.20	8.79	-42.86	2	6	1	79	278.332	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 235059
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 = 235059 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=235059&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": "235059"        

    });
</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