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


IBS-ZINC00702820

 MMsINC code: MMs01756936
Type: Tautomer
Formula: C24H25ClN6
SMILES:   Clc1ccc(cc1)CN1CCN(CC1)c1ncnc2n(ncc12)Cc1ccc(cc1)C
InChI:   InChI=1/C24H25ClN6/c1-18-2-4-20(5-3-18)16-31-24-22(14-28-31)23(26-17-27-24)30-12-10-29(11-13-30)15-19-6-8-21(25)9-7-19/h2-9,14,17H,10-13,15-16H2,1H3

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)=158.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.959 g/mol  logS: -6.25838  SlogP: 4.69142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596486  Sterimol/B1: 2.39111  Sterimol/B2: 4.74265  Sterimol/B3: 5.16076
  Sterimol/B4: 6.07222  Sterimol/L: 21.6695 
 
 Surface and Volume Properties
  Accessible surface: 730.682  Positive charged surface: 479.469  Negative charged surface: 246.923  Volume: 415.375
  Hydrophobic surface: 641.5  Hydrophilic surface: 89.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01756935
IBS-ZINC00702820