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


PUBCHEM-ZINC00065711

MMsINC code: MMs02631264

Type: Neutral
Formula: C22H19NO2
SMILES:   O(Cc1ccccc1)c1ccccc1\C=N\c1ccc(cc1)C(=O)C
InChI:   InChI=1/C22H19NO2/c1-17(24)19-11-13-21(14-12-19)23-15-20-9-5-6-10-22(20)25-16-18-7-3-2-4-8-18/h2-15H,16H2,1H3/b23-15+

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)=100.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.399 g/mol  logS: -5.44017  SlogP: 5.4852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738738  Sterimol/B1: 3.39123  Sterimol/B2: 3.90566  Sterimol/B3: 6.10561
  Sterimol/B4: 7.68286  Sterimol/L: 16.01 
 
 Surface and Volume Properties
  Accessible surface: 606.801  Positive charged surface: 355.996  Negative charged surface: 250.805  Volume: 337.125
  Hydrophobic surface: 548.586  Hydrophilic surface: 58.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.