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


CHEMDIV-ZINC04729769

 MMsINC code: MMs00944819
Type: Neutral
Formula: C23H21ClN2O2
SMILES:   Clc1ccc(cc1)C1=NC(NC(C1)c1ccccc1O)c1ccc(OC)cc1
InChI:   InChI=1/C23H21ClN2O2/c1-28-18-12-8-16(9-13-18)23-25-20(15-6-10-17(24)11-7-15)14-21(26-23)19-4-2-3-5-22(19)27/h2-13,21,23,26-27H,14H2,1H3/t21-,23-/m1/s1

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)=85.9419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.886 g/mol  logS: -5.42151  SlogP: 5.4677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792509  Sterimol/B1: 2.89565  Sterimol/B2: 4.52451  Sterimol/B3: 6.69427
  Sterimol/B4: 9.13882  Sterimol/L: 15.4728 
 
 Surface and Volume Properties
  Accessible surface: 663.519  Positive charged surface: 371.961  Negative charged surface: 291.558  Volume: 372
  Hydrophobic surface: 596.415  Hydrophilic surface: 67.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.