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CHEMDIV-ZINC06839483

 MMsINC code: MMs01045365
Type: Neutral
Formula: C17H16N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)NCc1ccccc1
InChI:   InChI=1/C17H16N2O2/c1-12-7-8-16-14(9-12)15(19-21-16)10-17(20)18-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.48025  SlogP: 3.26149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335004  Sterimol/B1: 1.969  Sterimol/B2: 3.09001  Sterimol/B3: 3.23323
  Sterimol/B4: 7.46024  Sterimol/L: 16.7201 
 
 Surface and Volume Properties
  Accessible surface: 550.409  Positive charged surface: 316.502  Negative charged surface: 229.968  Volume: 278
  Hydrophobic surface: 476.985  Hydrophilic surface: 73.424
 
 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.