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


ACROSORGANICS-ZINC00388645

 MMsINC code: MMs00007092
Type: Tautomer
Formula: C18H16N2
SMILES:   N(c1ccc(Nc2ccccc2)cc1)c1ccccc1
InChI:   InChI=1/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H

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)=98.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.34 g/mol  logS: -4.62552  SlogP: 5.1738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732795  Sterimol/B1: 2.33444  Sterimol/B2: 3.1232  Sterimol/B3: 4.32921
  Sterimol/B4: 6.88776  Sterimol/L: 15.4817 
 
 Surface and Volume Properties
  Accessible surface: 518.099  Positive charged surface: 297.199  Negative charged surface: 220.9  Volume: 269.625
  Hydrophobic surface: 480.256  Hydrophilic surface: 37.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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:  
   
Parent related molecule:


MMs00007091
ACROSORGANICS-ZINC00388645