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


COMGENEX-ZINC06873994

 MMsINC code: MMs01220645
Type: Neutral
Formula: C22H24F3N3O2
SMILES:   Fc1cc(F)ccc1CN(CC1ON=C(C1)c1cc(F)ccc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C22H24F3N3O2/c1-22(2,3)26-21(29)28(12-15-7-8-17(24)10-19(15)25)13-18-11-20(27-30-18)14-5-4-6-16(23)9-14/h4-10,18H,11-13H2,1-3H3,(H,26,29)/t18-/m0/s1

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)=64.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.447 g/mol  logS: -5.49037  SlogP: 4.8736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830311  Sterimol/B1: 2.31796  Sterimol/B2: 2.95079  Sterimol/B3: 5.23226
  Sterimol/B4: 10.3558  Sterimol/L: 17.4317 
 
 Surface and Volume Properties
  Accessible surface: 672.744  Positive charged surface: 379.24  Negative charged surface: 293.503  Volume: 384.875
  Hydrophobic surface: 567.172  Hydrophilic surface: 105.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.