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PUBCHEM-ZINC04157783

 MMsINC code: MMs03094789
Type: Neutral
Formula: C26H24F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)Nc1cc(C)c(cc1)C)c1n2c(nc1)C=C(C=C2
)C
InChI:   InChI=1/C26H24F3N3O/c1-16-9-10-32-23(15-30-24(32)11-16)22(19-5-4-6-20(13-19)26(27,28)29)14-25(33)31-21-8-7-17(2)18(3)12-21/h4-13,15,22H,14H2,1-3H3,(H,31,33)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.492 g/mol  logS: -6.65927  SlogP: 6.87854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118233  Sterimol/B1: 2.53435  Sterimol/B2: 2.99057  Sterimol/B3: 6.42155
  Sterimol/B4: 8.48438  Sterimol/L: 19.3252 
 
 Surface and Volume Properties
  Accessible surface: 725.831  Positive charged surface: 387.144  Negative charged surface: 338.687  Volume: 418
  Hydrophobic surface: 575.48  Hydrophilic surface: 150.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.