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ENAMINE-ZINC05256374

 MMsINC code: MMs01602274
Type: Neutral
Formula: C18H16FN3O
SMILES:   Fc1ccccc1CC(=O)Nc1n(ncc1)Cc1ccccc1
InChI:   InChI=1/C18H16FN3O/c19-16-9-5-4-8-15(16)12-18(23)21-17-10-11-20-22(17)13-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.344 g/mol  logS: -4.12053  SlogP: 3.51807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073959  Sterimol/B1: 2.5892  Sterimol/B2: 2.92204  Sterimol/B3: 4.17897
  Sterimol/B4: 7.72826  Sterimol/L: 16.4653 
 
 Surface and Volume Properties
  Accessible surface: 555.564  Positive charged surface: 322.75  Negative charged surface: 232.814  Volume: 296.5
  Hydrophobic surface: 510.049  Hydrophilic surface: 45.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.