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IBS-ZINC06719873

 MMsINC code: MMs01967055
Type: Neutral
Formula: C18H17FN2O
SMILES:   Fc1ccc(cc1)CNC(=O)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C18H17FN2O/c1-11-12(2)21-17-8-5-14(9-16(11)17)18(22)20-10-13-3-6-15(19)7-4-13/h3-9,21H,10H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.345 g/mol  logS: -4.35765  SlogP: 4.12024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359985  Sterimol/B1: 2.39044  Sterimol/B2: 3.61733  Sterimol/B3: 3.62167
  Sterimol/B4: 6.15916  Sterimol/L: 17.6161 
 
 Surface and Volume Properties
  Accessible surface: 561.76  Positive charged surface: 314.252  Negative charged surface: 241.703  Volume: 290.125
  Hydrophobic surface: 485.057  Hydrophilic surface: 76.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.