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


CHEMDIV-ZINC02691346

 MMsINC code: MMs00884485
Type: Neutral
Formula: C25H20FN3O2
SMILES:   Fc1ccc(cc1)CN1C=C2C(=NN=C2c2ccccc2)c2cc(OC)c(OC)cc12
InChI:   InChI=1/C25H20FN3O2/c1-30-22-12-19-21(13-23(22)31-2)29(14-16-8-10-18(26)11-9-16)15-20-24(27-28-25(19)20)17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3

Download   format file 
Drug Similarity  |  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)=187.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.452 g/mol  logS: -6.76139  SlogP: 5.2204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838024  Sterimol/B1: 2.078  Sterimol/B2: 3.49248  Sterimol/B3: 4.51788
  Sterimol/B4: 11.2639  Sterimol/L: 16.805 
 
 Surface and Volume Properties
  Accessible surface: 658.638  Positive charged surface: 398.132  Negative charged surface: 260.507  Volume: 385.875
  Hydrophobic surface: 574.254  Hydrophilic surface: 84.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.