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


CHEMDIV-ZINC03656447

 MMsINC code: MMs00915172
Type: Ionized
Formula: C23H27ClN7O+
SMILES:   Clc1cc2c(nc(nc2-c2ccccc2)NC=2NCN(CN=2)CC[NH+]2CCOCC2)cc1
InChI:   InChI=1/C23H26ClN7O/c24-18-6-7-20-19(14-18)21(17-4-2-1-3-5-17)28-23(27-20)29-22-25-15-31(16-26-22)9-8-30-10-12-32-13-11-30/h1-7,14H,8-13,15-16H2,(H2,25,26,27,28,29)/p+1

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)=28.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.97 g/mol  logS: -5.62642  SlogP: 1.4534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238175  Sterimol/B1: 2.67115  Sterimol/B2: 3.20559  Sterimol/B3: 4.03794
  Sterimol/B4: 8.84698  Sterimol/L: 21.716 
 
 Surface and Volume Properties
  Accessible surface: 765.109  Positive charged surface: 530.597  Negative charged surface: 228.814  Volume: 429
  Hydrophobic surface: 613.976  Hydrophilic surface: 151.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00915171
CHEMDIV-ZINC03656447