logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05939379

 MMsINC code: MMs03453423
Type: Neutral
Formula: C19H17NO2
SMILES:   OC(=O)CCc1n(c(cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H17NO2/c21-19(22)14-12-17-11-13-18(15-7-3-1-4-8-15)20(17)16-9-5-2-6-10-16/h1-11,13H,12,14H2,(H,21,22)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=77.4802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -4.00686  SlogP: 4.16147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906876  Sterimol/B1: 2.42105  Sterimol/B2: 4.2802  Sterimol/B3: 5.02531
  Sterimol/B4: 6.15865  Sterimol/L: 15.2989 
 
 Surface and Volume Properties
  Accessible surface: 521.433  Positive charged surface: 294.527  Negative charged surface: 226.906  Volume: 292.125
  Hydrophobic surface: 418.44  Hydrophilic surface: 102.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03453424
PUBCHEM-ZINC05939379