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PUBCHEM-ZINC04172729

 MMsINC code: MMs03096026
Type: Neutral
Formula: C26H24F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)NC(C)c1ccccc1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C26H24F3N3O/c1-17-11-12-32-23(16-30-24(32)13-17)22(20-9-6-10-21(14-20)26(27,28)29)15-25(33)31-18(2)19-7-4-3-5-8-19/h3-14,16,18,22H,15H2,1-2H3,(H,31,33)/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.492 g/mol  logS: -5.98268  SlogP: 6.5959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107489  Sterimol/B1: 2.57044  Sterimol/B2: 2.99187  Sterimol/B3: 5.6338
  Sterimol/B4: 9.87072  Sterimol/L: 19.053 
 
 Surface and Volume Properties
  Accessible surface: 730.644  Positive charged surface: 379.898  Negative charged surface: 350.746  Volume: 419
  Hydrophobic surface: 564.832  Hydrophilic surface: 165.812
 
 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.