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


MAYBRIDGE-ZINC04301196

 MMsINC code: MMs02164309
Type: Neutral
Formula: C22H18Cl2N2O
SMILES:   Clc1cccc(Cl)c1C1N(N=C(C1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C22H18Cl2N2O/c1-27-17-12-10-15(11-13-17)20-14-21(22-18(23)8-5-9-19(22)24)26(25-20)16-6-3-2-4-7-16/h2-13,21H,14H2,1H3/t21-/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)=124.179 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: 0.0742998  Sterimol/B1: 4.4349  Sterimol/B2: 4.64879  Sterimol/B3: 5.23621
  Sterimol/B4: 6.37378  Sterimol/L: 17.0206 
 
 Surface and Volume Properties
  Accessible surface: 622.012  Positive charged surface: 332.568  Negative charged surface: 289.444  Volume: 364.875
  Hydrophobic surface: 602.595  Hydrophilic surface: 19.417
 
 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.