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


COMGENEX-ZINC06874129

 MMsINC code: MMs01220757
Type: Neutral
Formula: C21H20F3N3O3
SMILES:   FC(F)(F)c1cc(ccc1)CNC(=O)CNC(=O)C1ON=C(C1)c1ccc(cc1)C
InChI:   InChI=1/C21H20F3N3O3/c1-13-5-7-15(8-6-13)17-10-18(30-27-17)20(29)26-12-19(28)25-11-14-3-2-4-16(9-14)21(22,23)24/h2-9,18H,10-12H2,1H3,(H,25,28)(H,26,29)/t18-/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)=96.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.403 g/mol  logS: -5.59161  SlogP: 3.51732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383139  Sterimol/B1: 2.29044  Sterimol/B2: 3.28925  Sterimol/B3: 3.76505
  Sterimol/B4: 8.84209  Sterimol/L: 19.8442 
 
 Surface and Volume Properties
  Accessible surface: 705.19  Positive charged surface: 360.848  Negative charged surface: 344.342  Volume: 370.5
  Hydrophobic surface: 454.776  Hydrophilic surface: 250.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.