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CHEMDIV-ZINC00426543

 MMsINC code: MMs00851634
Type: Neutral
Formula: C14H20N2O2
SMILES:   o1nc(c2CCCCCc12)C(=O)NC1CCCC1
InChI:   InChI=1/C14H20N2O2/c17-14(15-10-6-4-5-7-10)13-11-8-2-1-3-9-12(11)18-16-13/h10H,1-9H2,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.89023  SlogP: 2.61584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589058  Sterimol/B1: 3.05427  Sterimol/B2: 3.32316  Sterimol/B3: 3.56455
  Sterimol/B4: 4.8795  Sterimol/L: 14.886 
 
 Surface and Volume Properties
  Accessible surface: 477.672  Positive charged surface: 347.305  Negative charged surface: 130.367  Volume: 247
  Hydrophobic surface: 413.675  Hydrophilic surface: 63.997
 
 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.