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PUBCHEM-ZINC04679274

 MMsINC code: MMs03154322
Type: Neutral
Formula: C20H19FN4O
SMILES:   Fc1ccc(cc1)-c1n(CCOC)c(nc1)NCc1ccc(cc1)C#N
InChI:   InChI=1/C20H19FN4O/c1-26-11-10-25-19(17-6-8-18(21)9-7-17)14-24-20(25)23-13-16-4-2-15(12-22)3-5-16/h2-9,14H,10-11,13H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.397 g/mol  logS: -5.23294  SlogP: 4.35218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494524  Sterimol/B1: 2.39309  Sterimol/B2: 3.2301  Sterimol/B3: 4.01324
  Sterimol/B4: 8.94258  Sterimol/L: 19.4243 
 
 Surface and Volume Properties
  Accessible surface: 635.719  Positive charged surface: 401.844  Negative charged surface: 233.875  Volume: 339.125
  Hydrophobic surface: 511.295  Hydrophilic surface: 124.424
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.