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


COMGENEX-ZINC06869797

 MMsINC code: MMs01218055
Type: Neutral
Formula: C20H21F3N4O2
SMILES:   FC(F)(F)c1ccc(cc1)CN(CC1ON=C(C1)c1ncccc1)C(=O)NCC
InChI:   InChI=1/C20H21F3N4O2/c1-2-24-19(28)27(12-14-6-8-15(9-7-14)20(21,22)23)13-16-11-18(26-29-16)17-5-3-4-10-25-17/h3-10,16H,2,11-13H2,1H3,(H,24,28)/t16-/m1/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)=66.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.408 g/mol  logS: -3.90234  SlogP: 4.403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578958  Sterimol/B1: 2.46718  Sterimol/B2: 2.57084  Sterimol/B3: 5.27282
  Sterimol/B4: 9.25848  Sterimol/L: 19.127 
 
 Surface and Volume Properties
  Accessible surface: 667.605  Positive charged surface: 384.466  Negative charged surface: 283.139  Volume: 364
  Hydrophobic surface: 464.061  Hydrophilic surface: 203.544
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.