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


IBS-ZINC05025447

 MMsINC code: MMs01913654
Type: Neutral
Formula: C22H16Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1COc1cc(O)c(cc1)-c1n[nH]cc1-c1ccccc1
InChI:   InChI=1/C22H16Cl2N2O2/c23-16-7-6-15(20(24)10-16)13-28-17-8-9-18(21(27)11-17)22-19(12-25-26-22)14-4-2-1-3-5-14/h1-12,27H,13H2,(H,25,26)

Download   format file 
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)=97.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.288 g/mol  logS: -7.56739  SlogP: 6.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537352  Sterimol/B1: 2.50705  Sterimol/B2: 3.15344  Sterimol/B3: 4.72245
  Sterimol/B4: 8.93451  Sterimol/L: 18.7401 
 
 Surface and Volume Properties
  Accessible surface: 648.335  Positive charged surface: 307.762  Negative charged surface: 340.573  Volume: 367
  Hydrophobic surface: 522.87  Hydrophilic surface: 125.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.