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


ASINEX-ZINC01339534

 MMsINC code: MMs00239301
Type: Neutral
Formula: C20H19ClN6O2
SMILES:   Clc1ccccc1C(=O)Nc1ccc(cc1)-c1nn(nn1)CC(=O)N1CCCC1
InChI:   InChI=1/C20H19ClN6O2/c21-17-6-2-1-5-16(17)20(29)22-15-9-7-14(8-10-15)19-23-25-27(24-19)13-18(28)26-11-3-4-12-26/h1-2,5-10H,3-4,11-13H2,(H,22,29)

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)=101.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.865 g/mol  logS: -5.23837  SlogP: 3.1346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273848  Sterimol/B1: 2.5867  Sterimol/B2: 4.65677  Sterimol/B3: 4.93255
  Sterimol/B4: 5.0056  Sterimol/L: 22.3052 
 
 Surface and Volume Properties
  Accessible surface: 684.83  Positive charged surface: 391.565  Negative charged surface: 293.266  Volume: 368.25
  Hydrophobic surface: 561.352  Hydrophilic surface: 123.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:  
   

Ions/Tautomers related molecules: no related molecules available.