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


PUBCHEM-ZINC01425743

 MMsINC code: MMs02804768
Type: Neutral
Formula: C22H22Cl2N6O4
SMILES:   Clc1cc(Cl)cnc1Oc1ccc(Oc2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
InChI:   InChI=1/C22H22Cl2N6O4/c23-15-13-18(24)19(25-14-15)33-16-1-3-17(4-2-16)34-22-27-20(29-5-9-31-10-6-29)26-21(28-22)30-7-11-32-12-8-30/h1-4,13-14H,5-12H2

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)=145.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.362 g/mol  logS: -6.78032  SlogP: 3.8312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381081  Sterimol/B1: 2.61592  Sterimol/B2: 4.83422  Sterimol/B3: 5.64124
  Sterimol/B4: 6.97849  Sterimol/L: 20.6268 
 
 Surface and Volume Properties
  Accessible surface: 767.148  Positive charged surface: 513.432  Negative charged surface: 253.716  Volume: 432.125
  Hydrophobic surface: 673.753  Hydrophilic surface: 93.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.