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


IBS-ZINC05646741

 MMsINC code: MMs01957180
Type: Neutral
Formula: C22H16Cl2N2O2
SMILES:   Clc1ccccc1COc1cc(O)c(cc1)-c1n[nH]cc1-c1ccc(Cl)cc1
InChI:   InChI=1/C22H16Cl2N2O2/c23-16-7-5-14(6-8-16)19-12-25-26-22(19)18-10-9-17(11-21(18)27)28-13-15-3-1-2-4-20(15)24/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)=100.54 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: 0.0547471  Sterimol/B1: 3.3859  Sterimol/B2: 4.45786  Sterimol/B3: 4.79355
  Sterimol/B4: 7.83823  Sterimol/L: 17.5289 
 
 Surface and Volume Properties
  Accessible surface: 652.441  Positive charged surface: 310.284  Negative charged surface: 342.157  Volume: 366
  Hydrophobic surface: 526.955  Hydrophilic surface: 125.486
 
 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.