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


CHEMDIV-ZINC04729766

 MMsINC code: MMs00944818
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)=90.3118 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: 0.154927  Sterimol/B1: 2.7871  Sterimol/B2: 2.92248  Sterimol/B3: 5.49143
  Sterimol/B4: 10.8153  Sterimol/L: 16.6915 
 
 Surface and Volume Properties
  Accessible surface: 652.26  Positive charged surface: 371.951  Negative charged surface: 280.308  Volume: 372.75
  Hydrophobic surface: 584.258  Hydrophilic surface: 68.002
 
 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.