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PUBCHEM-ZINC03672157

 MMsINC code: MMs03037655
Type: Neutral
Formula: C14H20N2O
SMILES:   OCCNCCCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H20N2O/c17-10-9-15-8-4-3-5-12-11-16-14-7-2-1-6-13(12)14/h1-2,6-7,11,15-17H,3-5,8-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -1.67775  SlogP: 2.07247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438982  Sterimol/B1: 2.54589  Sterimol/B2: 3.16346  Sterimol/B3: 3.348
  Sterimol/B4: 6.87648  Sterimol/L: 16.2923 
 
 Surface and Volume Properties
  Accessible surface: 514.702  Positive charged surface: 372.8  Negative charged surface: 137.183  Volume: 249.125
  Hydrophobic surface: 398.783  Hydrophilic surface: 115.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03037656
PUBCHEM-ZINC03672157