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


PUBCHEM-ZINC00239841

 MMsINC code: MMs02644366
Type: Ionized
Formula: C17H19Cl2N2+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(CC1)c1ccc(Cl)cc1
InChI:   InChI=1/C17H18Cl2N2/c18-15-3-1-14(2-4-15)13-20-9-11-21(12-10-20)17-7-5-16(19)6-8-17/h1-8H,9-13H2/p+1

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)=90.9045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.259 g/mol  logS: -4.57111  SlogP: 3.1649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649805  Sterimol/B1: 3.0905  Sterimol/B2: 3.19288  Sterimol/B3: 4.10696
  Sterimol/B4: 5.20938  Sterimol/L: 18.7383 
 
 Surface and Volume Properties
  Accessible surface: 573.547  Positive charged surface: 310.858  Negative charged surface: 262.689  Volume: 308.125
  Hydrophobic surface: 542.562  Hydrophilic surface: 30.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs02644365
PUBCHEM-ZINC00239841