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


CHEMDIV-ZINC02748812

 MMsINC code: MMs00887496
Type: Neutral
Formula: C25H20N2O3
SMILES:   O1CCOc2c1cc(NC(=O)c1cc(nc3c1cccc3)-c1ccccc1C)cc2
InChI:   InChI=1/C25H20N2O3/c1-16-6-2-3-7-18(16)22-15-20(19-8-4-5-9-21(19)27-22)25(28)26-17-10-11-23-24(14-17)30-13-12-29-23/h2-11,14-15H,12-13H2,1H3,(H,26,28)

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)=135.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.446 g/mol  logS: -7.06211  SlogP: 5.23372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425017  Sterimol/B1: 2.45718  Sterimol/B2: 4.94983  Sterimol/B3: 5.70033
  Sterimol/B4: 7.05946  Sterimol/L: 18.1226 
 
 Surface and Volume Properties
  Accessible surface: 669.131  Positive charged surface: 410.095  Negative charged surface: 249.794  Volume: 378.25
  Hydrophobic surface: 607.242  Hydrophilic surface: 61.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.