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


NCID-ZINC00041395

 MMsINC code: MMs02213207
Type: Neutral
Formula: C14H14N2O2
SMILES:   O(NC(=O)Nc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C14H14N2O2/c17-14(15-13-9-5-2-6-10-13)16-18-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16,17)

Download   format file 
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)=64.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -3.45065  SlogP: 3.2063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489583  Sterimol/B1: 3.32958  Sterimol/B2: 3.42894  Sterimol/B3: 4.06215
  Sterimol/B4: 4.54721  Sterimol/L: 16.6389 
 
 Surface and Volume Properties
  Accessible surface: 502.768  Positive charged surface: 288.811  Negative charged surface: 213.957  Volume: 237.25
  Hydrophobic surface: 413.156  Hydrophilic surface: 89.612
 
 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: no related molecules available.