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


CHEMDIV-ZINC00271924

 MMsINC code: MMs00849012
Type: Tautomer
Formula: C16H20N2
SMILES:   n1ccccc1CCN(Cc1ccccc1C)C
InChI:   InChI=1/C16H20N2/c1-14-7-3-4-8-15(14)13-18(2)12-10-16-9-5-6-11-17-16/h3-9,11H,10,12-13H2,1-2H3

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)=62.1195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.35 g/mol  logS: -2.4544  SlogP: 3.33089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556897  Sterimol/B1: 2.21176  Sterimol/B2: 2.73973  Sterimol/B3: 3.67241
  Sterimol/B4: 6.23707  Sterimol/L: 16.1116 
 
 Surface and Volume Properties
  Accessible surface: 502.613  Positive charged surface: 349.941  Negative charged surface: 152.672  Volume: 266
  Hydrophobic surface: 488.973  Hydrophilic surface: 13.64
 
 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:


MMs00849011
CHEMDIV-ZINC00271924