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


CHEMDIV-ZINC01447601

 MMsINC code: MMs00865903
Type: Tautomer
Formula: C23H22ClN5
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3N2CCN(CC2)C)-c2ccccc2)cc1
InChI:   InChI=1/C23H22ClN5/c1-27-11-13-28(14-12-27)22-21-20(17-5-3-2-4-6-17)15-29(23(21)26-16-25-22)19-9-7-18(24)8-10-19/h2-10,15-16H,11-14H2,1H3

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)=157.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.917 g/mol  logS: -6.97864  SlogP: 4.4927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757727  Sterimol/B1: 3.53621  Sterimol/B2: 3.71198  Sterimol/B3: 4.8357
  Sterimol/B4: 6.99654  Sterimol/L: 18.7254 
 
 Surface and Volume Properties
  Accessible surface: 642.746  Positive charged surface: 417.584  Negative charged surface: 220.882  Volume: 389.125
  Hydrophobic surface: 575.051  Hydrophilic surface: 67.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs00865902
CHEMDIV-ZINC01447601