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


CHEMBRIDGE-ZINC00318837

 MMsINC code: MMs00608279
Type: Neutral
Formula: C19H17F3N2O
SMILES:   FC(F)(F)c1cc(Nc2cc(nc3c2cc(OCC)cc3)C)ccc1
InChI:   InChI=1/C19H17F3N2O/c1-3-25-15-7-8-17-16(11-15)18(9-12(2)23-17)24-14-6-4-5-13(10-14)19(20,21)22/h4-11H,3H2,1-2H3,(H,23,24)

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)=109.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.352 g/mol  logS: -5.34127  SlogP: 6.01582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381958  Sterimol/B1: 3.06346  Sterimol/B2: 3.24677  Sterimol/B3: 3.95793
  Sterimol/B4: 9.06001  Sterimol/L: 16.8553 
 
 Surface and Volume Properties
  Accessible surface: 589.575  Positive charged surface: 309.278  Negative charged surface: 274.715  Volume: 311.5
  Hydrophobic surface: 428.436  Hydrophilic surface: 161.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.