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ENAMINE-ZINC00118206

 MMsINC code: MMs01224434
Type: Neutral
Formula: C13H17F3N2O
SMILES:   FC(F)(F)c1cc(NC(=O)CN(CC)CC)ccc1
InChI:   InChI=1/C13H17F3N2O/c1-3-18(4-2)9-12(19)17-11-7-5-6-10(8-11)13(14,15)16/h5-8H,3-4,9H2,1-2H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.286 g/mol  logS: -3.19583  SlogP: 3.2972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106354  Sterimol/B1: 2.46172  Sterimol/B2: 3.55831  Sterimol/B3: 4.46718
  Sterimol/B4: 6.30701  Sterimol/L: 14.7476 
 
 Surface and Volume Properties
  Accessible surface: 503.464  Positive charged surface: 282.009  Negative charged surface: 221.455  Volume: 248.125
  Hydrophobic surface: 319.214  Hydrophilic surface: 184.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01224435
ENAMINE-ZINC00118206