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PUBCHEM-ZINC06528056

 MMsINC code: MMs03783904
Type: Neutral
Formula: C23H26F3N3O
SMILES:   FC(F)(F)Oc1ccc(cc1)-c1c2CCCCCCCCCCc2nc(N)c1C#N
InChI:   InChI=1/C23H26F3N3O/c24-23(25,26)30-17-13-11-16(12-14-17)21-18-9-7-5-3-1-2-4-6-8-10-20(18)29-22(28)19(21)15-27/h11-14H,1-10H2,(H2,28,29)

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Potential Energy
Epot(MMFF94)=200.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.475 g/mol  logS: -8.30565  SlogP: 6.74032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105141  Sterimol/B1: 2.66395  Sterimol/B2: 4.87827  Sterimol/B3: 6.17475
  Sterimol/B4: 6.5396  Sterimol/L: 15.7623 
 
 Surface and Volume Properties
  Accessible surface: 628.241  Positive charged surface: 361.306  Negative charged surface: 266.092  Volume: 381.25
  Hydrophobic surface: 374.518  Hydrophilic surface: 253.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.