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


CHEMSTAR-ZINC04080501

 MMsINC code: MMs01100254
Type: Neutral
Formula: C26H22Cl2N2O2
SMILES:   Clc1cccc(Cl)c1C1Nc2c(NC3=C1C(=O)CC(C3)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C26H22Cl2N2O2/c1-32-17-11-9-15(10-12-17)16-13-22-25(23(31)14-16)26(24-18(27)5-4-6-19(24)28)30-21-8-3-2-7-20(21)29-22/h2-12,16,26,29-30H,13-14H2,1H3/t16-,26+/m1/s1

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)=202.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.38 g/mol  logS: -6.94242  SlogP: 7.077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117836  Sterimol/B1: 4.04339  Sterimol/B2: 4.61025  Sterimol/B3: 5.41075
  Sterimol/B4: 5.52823  Sterimol/L: 17.7556 
 
 Surface and Volume Properties
  Accessible surface: 661.596  Positive charged surface: 398.457  Negative charged surface: 263.14  Volume: 412.75
  Hydrophobic surface: 583.782  Hydrophilic surface: 77.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.