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ASINEX-ZINC00155451

 MMsINC code: MMs00083110
Type: Neutral
Formula: C16H18N2O2
SMILES:   o1cccc1C(=O)Nc1ccccc1N1CCCCC1
InChI:   InChI=1/C16H18N2O2/c19-16(15-9-6-12-20-15)17-13-7-2-3-8-14(13)18-10-4-1-5-11-18/h2-3,6-9,12H,1,4-5,10-11H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -3.788  SlogP: 3.5222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949698  Sterimol/B1: 2.51674  Sterimol/B2: 3.41336  Sterimol/B3: 3.92019
  Sterimol/B4: 8.72082  Sterimol/L: 13.7628 
 
 Surface and Volume Properties
  Accessible surface: 513.234  Positive charged surface: 324.415  Negative charged surface: 188.819  Volume: 269
  Hydrophobic surface: 462.031  Hydrophilic surface: 51.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.