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


PUBCHEM-ZINC03687358

MMsINC code: MMs03041985

Type: Ionized
Formula: C20H23Cl2N2O+
SMILES:   Clc1ccc(Cl)cc1-c1[nH]c2c(cc(OCC)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C20H22Cl2N2O/c1-2-25-14-7-9-19-16(12-14)15(5-3-4-10-23)20(24-19)17-11-13(21)6-8-18(17)22/h6-9,11-12,24H,2-5,10,23H2,1H3/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)=46.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.323 g/mol  logS: -6.02167  SlogP: 5.10497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725251  Sterimol/B1: 4.57376  Sterimol/B2: 4.80465  Sterimol/B3: 5.16192
  Sterimol/B4: 6.60215  Sterimol/L: 16.7783 
 
 Surface and Volume Properties
  Accessible surface: 665.69  Positive charged surface: 411.684  Negative charged surface: 249.718  Volume: 362.5
  Hydrophobic surface: 535.995  Hydrophilic surface: 129.695
 
 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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   
Parent related molecule:


MMs03041984
PUBCHEM-ZINC03687358