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COMGENEX-ZINC06688702

 MMsINC code: MMs01183692
Type: Neutral
Formula: C22H17F3N4O
SMILES:   FC(F)(F)CN(C(=O)c1c2ncccc2ccc1)Cc1nc([nH]c1)-c1ccccc1
InChI:   InChI=1/C22H17F3N4O/c23-22(24,25)14-29(13-17-12-27-20(28-17)16-6-2-1-3-7-16)21(30)18-10-4-8-15-9-5-11-26-19(15)18/h1-12H,13-14H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.399 g/mol  logS: -6.30725  SlogP: 5.5159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145616  Sterimol/B1: 4.65149  Sterimol/B2: 4.71376  Sterimol/B3: 4.77654
  Sterimol/B4: 8.09311  Sterimol/L: 15.0187 
 
 Surface and Volume Properties
  Accessible surface: 629.389  Positive charged surface: 331.173  Negative charged surface: 295.621  Volume: 360.125
  Hydrophobic surface: 465.005  Hydrophilic surface: 164.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.