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


IFLAB-ZINC04062381

MMsINC code: MMs02011179

Type: Neutral
Formula: C20H20N2O2
SMILES:   O=C(C(=O)N(Cc1ccccc1)C)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C20H20N2O2/c1-14-18(16-11-7-8-12-17(16)22(14)3)19(23)20(24)21(2)13-15-9-5-4-6-10-15/h4-12H,13H2,1-3H3

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)=84.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -4.02157  SlogP: 3.95362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810682  Sterimol/B1: 1.969  Sterimol/B2: 3.73467  Sterimol/B3: 4.13306
  Sterimol/B4: 8.5873  Sterimol/L: 15.8938 
 
 Surface and Volume Properties
  Accessible surface: 562.222  Positive charged surface: 345.124  Negative charged surface: 213.802  Volume: 325.25
  Hydrophobic surface: 505.981  Hydrophilic surface: 56.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.