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


CHEMBLOCK-ZINC04629052

 MMsINC code: MMs00566905
Type: Neutral
Formula: C20H15F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)C1NCc2c(-n3c1ccc3)cc1OCOc1c2
InChI:   InChI=1/C20H15F3N2O2/c21-20(22,23)14-5-3-12(4-6-14)19-15-2-1-7-25(15)16-9-18-17(26-11-27-18)8-13(16)10-24-19/h1-9,19,24H,10-11H2/t19-/m0/s1

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)=103.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.346 g/mol  logS: -4.34134  SlogP: 5.0908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110694  Sterimol/B1: 2.50415  Sterimol/B2: 3.60209  Sterimol/B3: 4.61426
  Sterimol/B4: 7.21341  Sterimol/L: 16.7542 
 
 Surface and Volume Properties
  Accessible surface: 569.954  Positive charged surface: 298.157  Negative charged surface: 271.797  Volume: 315.375
  Hydrophobic surface: 364.699  Hydrophilic surface: 205.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00566906
CHEMBLOCK-ZINC04629052