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


CHEMBRIDGE-ZINC04990282

 MMsINC code: MMs00822675
Type: Tautomer
Formula: C19H22ClN
SMILES:   Clc1cc(ccc1)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C19H22ClN/c20-19-8-4-7-18(14-19)15-21-11-9-17(10-12-21)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2

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)=56.2638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.845 g/mol  logS: -4.76215  SlogP: 5.06107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915628  Sterimol/B1: 2.72916  Sterimol/B2: 3.13959  Sterimol/B3: 4.77158
  Sterimol/B4: 6.85078  Sterimol/L: 15.9427 
 
 Surface and Volume Properties
  Accessible surface: 562.935  Positive charged surface: 335.522  Negative charged surface: 227.413  Volume: 305.75
  Hydrophobic surface: 556.025  Hydrophilic surface: 6.91
 
 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:


MMs00822674
CHEMBRIDGE-ZINC04990282