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


ASINEX-ZINC04309656

 MMsINC code: MMs00324013
Type: Neutral
Formula: C22H16Cl2N2O
SMILES:   Clc1ccc(cc1)C1=NN2C(C1)c1c(OC2c2ccc(Cl)cc2)cccc1
InChI:   InChI=1/C22H16Cl2N2O/c23-16-9-5-14(6-10-16)19-13-20-18-3-1-2-4-21(18)27-22(26(20)25-19)15-7-11-17(24)12-8-15/h1-12,20,22H,13H2/t20-,22+/m1/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)=111.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.289 g/mol  logS: -6.67252  SlogP: 6.4267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109415  Sterimol/B1: 2.37011  Sterimol/B2: 3.35989  Sterimol/B3: 4.40827
  Sterimol/B4: 9.61769  Sterimol/L: 17.4168 
 
 Surface and Volume Properties
  Accessible surface: 629.86  Positive charged surface: 288.309  Negative charged surface: 341.55  Volume: 356.625
  Hydrophobic surface: 603.777  Hydrophilic surface: 26.083
 
 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.