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PUBCHEM-ZINC00135422

 MMsINC code: MMs02634956
Type: Neutral
Formula: C20H17FN2O
SMILES:   Fc1ccc(OCc2c(C)c(C=C(C#N)C#N)c(cc2C)C)cc1
InChI:   InChI=1/C20H17FN2O/c1-13-8-14(2)20(12-24-18-6-4-17(21)5-7-18)15(3)19(13)9-16(10-22)11-23/h4-9H,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.367 g/mol  logS: -6.16361  SlogP: 5.02693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820874  Sterimol/B1: 2.35467  Sterimol/B2: 3.90012  Sterimol/B3: 4.28164
  Sterimol/B4: 8.19928  Sterimol/L: 17.019 
 
 Surface and Volume Properties
  Accessible surface: 576.244  Positive charged surface: 289.787  Negative charged surface: 286.457  Volume: 316.875
  Hydrophobic surface: 438.702  Hydrophilic surface: 137.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.