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CHEMSTAR-ZINC04020237

 MMsINC code: MMs01088820
Type: Neutral
Formula: C15H17F3N2O
SMILES:   FC(F)(F)C(=O)N1C2C(c3cc(ccc13)C)CN(CC2)C
InChI:   InChI=1/C15H17F3N2O/c1-9-3-4-12-10(7-9)11-8-19(2)6-5-13(11)20(12)14(21)15(16,17)18/h3-4,7,11,13H,5-6,8H2,1-2H3/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.308 g/mol  logS: -3.34482  SlogP: 3.11152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574862  Sterimol/B1: 2.91696  Sterimol/B2: 2.9709  Sterimol/B3: 3.88352
  Sterimol/B4: 7.78494  Sterimol/L: 12.6987 
 
 Surface and Volume Properties
  Accessible surface: 473.637  Positive charged surface: 294.228  Negative charged surface: 179.409  Volume: 260.5
  Hydrophobic surface: 352.726  Hydrophilic surface: 120.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01088821
CHEMSTAR-ZINC04020237