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


ASINEX-ZINC04812228

 MMsINC code: MMs00372076
Type: Neutral
Formula: C22H17ClN2O
SMILES:   Clc1ccc(cc1)C1Oc2c(C3N1N=C(C3)c1ccccc1)cccc2
InChI:   InChI=1/C22H17ClN2O/c23-17-12-10-16(11-13-17)22-25-20(18-8-4-5-9-21(18)26-22)14-19(24-25)15-6-2-1-3-7-15/h1-13,20,22H,14H2/t20-,22+/m0/s1

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)=110.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.844 g/mol  logS: -5.93823  SlogP: 5.7733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11186  Sterimol/B1: 3.57445  Sterimol/B2: 4.17283  Sterimol/B3: 5.13844
  Sterimol/B4: 6.81821  Sterimol/L: 16.2137 
 
 Surface and Volume Properties
  Accessible surface: 600.211  Positive charged surface: 308.035  Negative charged surface: 292.176  Volume: 342
  Hydrophobic surface: 574.696  Hydrophilic surface: 25.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.