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PUBCHEM-ZINC00648511

 MMsINC code: MMs02720076
Type: Neutral
Formula: C25H24FN3O2
SMILES:   Fc1ccc(OCc2ccc(cc2OC)-c2c3CCCCCc3nc(N)c2C#N)cc1
InChI:   InChI=1/C25H24FN3O2/c1-30-23-13-16(7-8-17(23)15-31-19-11-9-18(26)10-12-19)24-20-5-3-2-4-6-22(20)29-25(28)21(24)14-27/h7-13H,2-6,15H2,1H3,(H2,28,29)

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Potential Energy
Epot(MMFF94)=121.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.484 g/mol  logS: -6.70386  SlogP: 5.46442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837171  Sterimol/B1: 2.11661  Sterimol/B2: 2.34632  Sterimol/B3: 6.06729
  Sterimol/B4: 8.86797  Sterimol/L: 18.7576 
 
 Surface and Volume Properties
  Accessible surface: 695.733  Positive charged surface: 452.629  Negative charged surface: 241.511  Volume: 398.375
  Hydrophobic surface: 553.861  Hydrophilic surface: 141.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.