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ENAMINE-ZINC03422229

 MMsINC code: MMs01432560
Type: Neutral
Formula: C18H15F3N2O
SMILES:   FC(F)(F)c1cc(ccc1)CNC(=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H15F3N2O/c19-18(20,21)14-5-3-4-12(8-14)10-23-17(24)9-13-11-22-16-7-2-1-6-15(13)16/h1-8,11,22H,9-10H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.325 g/mol  logS: -4.70683  SlogP: 4.62347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309461  Sterimol/B1: 2.56004  Sterimol/B2: 3.12495  Sterimol/B3: 3.36208
  Sterimol/B4: 6.65706  Sterimol/L: 17.5365 
 
 Surface and Volume Properties
  Accessible surface: 579.852  Positive charged surface: 286.334  Negative charged surface: 289.908  Volume: 295.25
  Hydrophobic surface: 382.639  Hydrophilic surface: 197.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.