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


AURORAFEINCHEMIE-ZINC00130220

MMsINC code: MMs00445895

Type: Neutral
Formula: C16H14N2O
SMILES:   O=C1N(C(=Nc2c1cccc2)C)c1cc(ccc1)C
InChI:   InChI=1/C16H14N2O/c1-11-6-5-7-13(10-11)18-12(2)17-15-9-4-3-8-14(15)16(18)19/h3-10H,1-2H3

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)=76.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.301 g/mol  logS: -4.3906  SlogP: 3.70532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119596  Sterimol/B1: 2.17833  Sterimol/B2: 3.19805  Sterimol/B3: 5.71825
  Sterimol/B4: 5.90259  Sterimol/L: 14.2536 
 
 Surface and Volume Properties
  Accessible surface: 479.174  Positive charged surface: 277.568  Negative charged surface: 201.606  Volume: 252.25
  Hydrophobic surface: 433.253  Hydrophilic surface: 45.921
 
 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.