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


CHEMBRIDGE-ZINC01177005

 MMsINC code: MMs00680747
Type: Neutral
Formula: C22H16F2N2O2
SMILES:   Fc1ccc(cc1)-c1nc([nH]c1-c1ccc(F)cc1)-c1cc(O)c(OC)cc1
InChI:   InChI=1/C22H16F2N2O2/c1-28-19-11-6-15(12-18(19)27)22-25-20(13-2-7-16(23)8-3-13)21(26-22)14-4-9-17(24)10-5-14/h2-12,27H,1H3,(H,25,26)

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)=91.1472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.378 g/mol  logS: -7.74351  SlogP: 5.4031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305297  Sterimol/B1: 3.15098  Sterimol/B2: 3.24961  Sterimol/B3: 5.15048
  Sterimol/B4: 6.79403  Sterimol/L: 17.055 
 
 Surface and Volume Properties
  Accessible surface: 624.652  Positive charged surface: 366.706  Negative charged surface: 257.946  Volume: 343.625
  Hydrophobic surface: 547.716  Hydrophilic surface: 76.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.