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


CHEMBRIDGE-ZINC01180122

 MMsINC code: MMs00681892
Type: Tautomer
Formula: C21H18N2
SMILES:   n1c2c(n(Cc3ccc(cc3)C)c1-c1ccccc1)cccc2
InChI:   InChI=1/C21H18N2/c1-16-11-13-17(14-12-16)15-23-20-10-6-5-9-19(20)22-21(23)18-7-3-2-4-8-18/h2-14H,15H2,1H3

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)=85.5074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.389 g/mol  logS: -6.62607  SlogP: 5.32642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185083  Sterimol/B1: 2.25313  Sterimol/B2: 2.60205  Sterimol/B3: 4.89632
  Sterimol/B4: 9.70564  Sterimol/L: 12.8617 
 
 Surface and Volume Properties
  Accessible surface: 545.574  Positive charged surface: 310.583  Negative charged surface: 234.991  Volume: 309
  Hydrophobic surface: 515.251  Hydrophilic surface: 30.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00681891
CHEMBRIDGE-ZINC01180122