UCSF

ZINC83294389

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 15th, 2013 24 Yes

Popular Name: (S)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanamine trihydrochloride (S)-{5-ethenyl-1-azabicyclo[2.2.…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1231763-32-8 , 168960-95-0

Download: MOL2 SDF SMILES Flexibase

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.36 6.4 -39.2 3 4 1 53 324.448 4 ↓
Hi High (pH 8-9.5) 1.36 4.1 -5.65 2 4 0 51 323.44 4 ↓
Hi High (pH 8-9.5) 1.36 4.84 -32.75 3 4 1 53 324.448 4 ↓
Mid Mid (pH 6-8) 1.36 6.77 -138.34 4 4 2 54 325.456 4 ↓
Mid Mid (pH 6-8) 1.36 6.84 -93.73 4 4 2 54 325.456 4 ↓

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.