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ENAMINE-ZINC03325502

 MMsINC code: MMs01372865
Type: Neutral
Formula: C18H15F3N2O
SMILES:   FC(F)(F)c1ccccc1C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H15F3N2O/c19-18(20,21)15-7-3-1-6-14(15)17(24)22-10-9-12-11-23-16-8-4-2-5-13(12)16/h1-8,11,23H,9-10H2,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.325 g/mol  logS: -4.70683  SlogP: 4.47067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850821  Sterimol/B1: 2.34532  Sterimol/B2: 2.87165  Sterimol/B3: 5.28517
  Sterimol/B4: 5.66744  Sterimol/L: 16.806 
 
 Surface and Volume Properties
  Accessible surface: 557.318  Positive charged surface: 276.822  Negative charged surface: 275.777  Volume: 295.625
  Hydrophobic surface: 393.072  Hydrophilic surface: 164.246
 
 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.