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


ASINEX-ZINC05008124

 MMsINC code: MMs00435237
Type: Neutral
Formula: C22H18Cl2N2O
SMILES:   Clc1cc(N2N=C(CC2c2ccc(Cl)cc2)c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C22H18Cl2N2O/c1-27-20-11-7-15(8-12-20)21-14-22(16-5-9-17(23)10-6-16)26(25-21)19-4-2-3-18(24)13-19/h2-13,22H,14H2,1H3/t22-/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)=106.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.305 g/mol  logS: -6.69891  SlogP: 6.4532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703  Sterimol/B1: 3.75453  Sterimol/B2: 4.31907  Sterimol/B3: 6.02311
  Sterimol/B4: 6.44357  Sterimol/L: 18.1494 
 
 Surface and Volume Properties
  Accessible surface: 656.567  Positive charged surface: 332.178  Negative charged surface: 324.388  Volume: 365.625
  Hydrophobic surface: 634.383  Hydrophilic surface: 22.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.