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


CHEMDIV-ZINC02974676

 MMsINC code: MMs00900218
Type: Neutral
Formula: C22H21ClN4O
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3NC(COC)C)-c2ccccc2)cc1
InChI:   InChI=1/C22H21ClN4O/c1-15(13-28-2)26-21-20-19(16-6-4-3-5-7-16)12-27(22(20)25-14-24-21)18-10-8-17(23)9-11-18/h3-12,14-15H,13H2,1-2H3,(H,24,25,26)/t15-/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)=99.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.89 g/mol  logS: -7.27081  SlogP: 5.1877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600198  Sterimol/B1: 2.11356  Sterimol/B2: 3.11325  Sterimol/B3: 4.45422
  Sterimol/B4: 8.74743  Sterimol/L: 18.725 
 
 Surface and Volume Properties
  Accessible surface: 646.602  Positive charged surface: 404.066  Negative charged surface: 237.386  Volume: 375.875
  Hydrophobic surface: 566.632  Hydrophilic surface: 79.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.