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


ASINEX-ZINC01331207

 MMsINC code: MMs00237563
Type: Neutral
Formula: C20H25ClN6O
SMILES:   Clc1ccccc1Cn1nnc2c1nc(nc2NCC1OCCC1)C(C)(C)C
InChI:   InChI=1/C20H25ClN6O/c1-20(2,3)19-23-17(22-11-14-8-6-10-28-14)16-18(24-19)27(26-25-16)12-13-7-4-5-9-15(13)21/h4-5,7,9,14H,6,8,10-12H2,1-3H3,(H,22,23,24)/t14-/m1/s1

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)=110.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.914 g/mol  logS: -4.62056  SlogP: 4.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084706  Sterimol/B1: 2.69744  Sterimol/B2: 3.84247  Sterimol/B3: 4.20648
  Sterimol/B4: 8.40634  Sterimol/L: 17.5254 
 
 Surface and Volume Properties
  Accessible surface: 656.085  Positive charged surface: 443.98  Negative charged surface: 212.105  Volume: 378.25
  Hydrophobic surface: 503.96  Hydrophilic surface: 152.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.