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


CHEMDIV-ZINC06939688

 MMsINC code: MMs01065755
Type: Neutral
Formula: C22H19ClN4O2
SMILES:   Clc1cc(NC(=O)c2cnn(c2-n2cccc2)-c2ccc(cc2)C)ccc1OC
InChI:   InChI=1/C22H19ClN4O2/c1-15-5-8-17(9-6-15)27-22(26-11-3-4-12-26)18(14-24-27)21(28)25-16-7-10-20(29-2)19(23)13-16/h3-14H,1-2H3,(H,25,28)

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)=126.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.873 g/mol  logS: -5.23972  SlogP: 4.88572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247915  Sterimol/B1: 2.92028  Sterimol/B2: 4.09484  Sterimol/B3: 4.65325
  Sterimol/B4: 5.63657  Sterimol/L: 20.7054 
 
 Surface and Volume Properties
  Accessible surface: 670.989  Positive charged surface: 385.297  Negative charged surface: 285.693  Volume: 377
  Hydrophobic surface: 604.38  Hydrophilic surface: 66.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.