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PUBCHEM-ZINC05870918

 MMsINC code: MMs03424990
Type: Neutral
Formula: C13H18N2O2
SMILES:   OCCN1CCN(CC1)C(=O)c1ccccc1
InChI:   InChI=1/C13H18N2O2/c16-11-10-14-6-8-15(9-7-14)13(17)12-4-2-1-3-5-12/h1-5,16H,6-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -1.26921  SlogP: 0.4367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105788  Sterimol/B1: 2.62028  Sterimol/B2: 3.06684  Sterimol/B3: 3.74185
  Sterimol/B4: 5.81608  Sterimol/L: 13.2241 
 
 Surface and Volume Properties
  Accessible surface: 463.679  Positive charged surface: 339.054  Negative charged surface: 124.626  Volume: 235.375
  Hydrophobic surface: 378.012  Hydrophilic surface: 85.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03424991
PUBCHEM-ZINC05870918