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


CHEMDIV-ZINC04122087

 MMsINC code: MMs00928047
Type: Neutral
Formula: C22H17FN2O
SMILES:   Fc1ccc(cc1)C1=Nc2c(N=C(C1)c1cc(ccc1O)C)cccc2
InChI:   InChI=1/C22H17FN2O/c1-14-6-11-22(26)17(12-14)21-13-20(15-7-9-16(23)10-8-15)24-18-4-2-3-5-19(18)25-21/h2-12,26H,13H2,1H3

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)=126.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.389 g/mol  logS: -6.26967  SlogP: 5.48502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104569  Sterimol/B1: 2.51928  Sterimol/B2: 4.55307  Sterimol/B3: 4.61003
  Sterimol/B4: 8.39451  Sterimol/L: 14.8256 
 
 Surface and Volume Properties
  Accessible surface: 582.414  Positive charged surface: 319.427  Negative charged surface: 262.988  Volume: 330.25
  Hydrophobic surface: 535.344  Hydrophilic surface: 47.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.