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


PUBCHEM-ZINC03687533

 MMsINC code: MMs03042089
Type: Ionized
Formula: C19H21Cl2N2O+
SMILES:   Clc1c2c([nH]c(-c3cc(OC)ccc3)c2CCCC[NH3+])cc(Cl)c1
InChI:   InChI=1/C19H20Cl2N2O/c1-24-14-6-4-5-12(9-14)19-15(7-2-3-8-22)18-16(21)10-13(20)11-17(18)23-19/h4-6,9-11,23H,2-3,7-8,22H2,1H3/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)=46.9601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.296 g/mol  logS: -5.69446  SlogP: 4.71487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139798  Sterimol/B1: 2.48587  Sterimol/B2: 3.37667  Sterimol/B3: 5.88527
  Sterimol/B4: 9.2287  Sterimol/L: 15.7109 
 
 Surface and Volume Properties
  Accessible surface: 628.361  Positive charged surface: 400.448  Negative charged surface: 223.356  Volume: 343.25
  Hydrophobic surface: 515.956  Hydrophilic surface: 112.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03042088
PUBCHEM-ZINC03687533