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PUBCHEM-ZINC04157937

 MMsINC code: MMs03094867
Type: Neutral
Formula: C28H28F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)NC(CCc1ccccc1)C)c1n2c(nc1)C=CC=C2C
InChI:   InChI=1/C28H28F3N3O/c1-19(14-15-21-9-4-3-5-10-21)33-27(35)17-24(22-11-7-12-23(16-22)28(29,30)31)25-18-32-26-13-6-8-20(2)34(25)26/h3-13,16,18-19,24H,14-15,17H2,1-2H3,(H,33,35)/t19-,24+/m0/s1

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Potential Energy
Epot(MMFF94)=108.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.546 g/mol  logS: -6.22168  SlogP: 6.76047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108261  Sterimol/B1: 2.46012  Sterimol/B2: 4.85677  Sterimol/B3: 6.69314
  Sterimol/B4: 7.80255  Sterimol/L: 18.8995 
 
 Surface and Volume Properties
  Accessible surface: 761.583  Positive charged surface: 401.398  Negative charged surface: 360.186  Volume: 451.25
  Hydrophobic surface: 601.359  Hydrophilic surface: 160.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.