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


PUBCHEM-ZINC06672245

MMsINC code: MMs03837110

Type: Neutral
Formula: C20H18Cl2N2O
SMILES:   Clc1cc(Cl)ccc1COc1ccccc1CNCc1cccnc1
InChI:   InChI=1/C20H18Cl2N2O/c21-18-8-7-17(19(22)10-18)14-25-20-6-2-1-5-16(20)13-24-12-15-4-3-9-23-11-15/h1-11,24H,12-14H2

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)=70.4738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.283 g/mol  logS: -4.922  SlogP: 6.0564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112409  Sterimol/B1: 2.50937  Sterimol/B2: 3.38728  Sterimol/B3: 3.82142
  Sterimol/B4: 12.1489  Sterimol/L: 15.096 
 
 Surface and Volume Properties
  Accessible surface: 626.715  Positive charged surface: 319.911  Negative charged surface: 306.804  Volume: 347.5
  Hydrophobic surface: 585.411  Hydrophilic surface: 41.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs03837111
PUBCHEM-ZINC06672245