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


CHEMBRIDGE-ZINC00761390

 MMsINC code: MMs00644392
Type: Tautomer
Formula: C15H18N2
SMILES:   n1cc(ccc1)CN(Cc1ccccc1)CC
InChI:   InChI=1/C15H18N2/c1-2-17(12-14-7-4-3-5-8-14)13-15-9-6-10-16-11-15/h3-11H,2,12-13H2,1H3

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)=57.9882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -2.0933  SlogP: 3.6365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165113  Sterimol/B1: 2.3213  Sterimol/B2: 2.41421  Sterimol/B3: 4.55402
  Sterimol/B4: 7.60505  Sterimol/L: 12.8961 
 
 Surface and Volume Properties
  Accessible surface: 463.388  Positive charged surface: 316.298  Negative charged surface: 147.09  Volume: 246.625
  Hydrophobic surface: 417.216  Hydrophilic surface: 46.172
 
 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:  
   
Parent related molecule:


MMs00644391
CHEMBRIDGE-ZINC00761390