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ENAMINE-ZINC05695890

 MMsINC code: MMs01634888
Type: Neutral
Formula: C25H17F2N3O
SMILES:   FC(F)Oc1ccc(cc1)\C=C\C(=C(\C#N)/c1[nH]c2c(n1)cccc2)\c1ccccc1
InChI:   InChI=1/C25H17F2N3O/c26-25(27)31-19-13-10-17(11-14-19)12-15-20(18-6-2-1-3-7-18)21(16-28)24-29-22-8-4-5-9-23(22)30-24/h1-15,25H,(H,29,30)/b15-12+,21-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.427 g/mol  logS: -7.3151  SlogP: 6.73198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213454  Sterimol/B1: 2.46941  Sterimol/B2: 3.40113  Sterimol/B3: 3.45722
  Sterimol/B4: 9.29867  Sterimol/L: 20.1612 
 
 Surface and Volume Properties
  Accessible surface: 670.312  Positive charged surface: 343.07  Negative charged surface: 327.242  Volume: 381.25
  Hydrophobic surface: 495.857  Hydrophilic surface: 174.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.