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PUBCHEM-ZINC00516754

 MMsINC code: MMs02698973
Type: Tautomer
Formula: C18H19FN2O2
SMILES:   Fc1ccc(cc1)\C=N/NC(=O)COc1ccc(cc1)C(C)C
InChI:   InChI=1/C18H19FN2O2/c1-13(2)15-5-9-17(10-6-15)23-12-18(22)21-20-11-14-3-7-16(19)8-4-14/h3-11,13H,12H2,1-2H3,(H,21,22)/b20-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.36 g/mol  logS: -5.41431  SlogP: 3.4782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292413  Sterimol/B1: 2.50211  Sterimol/B2: 3.68282  Sterimol/B3: 4.55852
  Sterimol/B4: 6.58978  Sterimol/L: 17.5092 
 
 Surface and Volume Properties
  Accessible surface: 594.475  Positive charged surface: 348.696  Negative charged surface: 245.779  Volume: 304.375
  Hydrophobic surface: 459.073  Hydrophilic surface: 135.402
 
 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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Parent related molecule:


MMs02698972
PUBCHEM-ZINC00516754