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PUBCHEM-ZINC02136718

 MMsINC code: MMs02875597
Type: Neutral
Formula: C16H18N2O
SMILES:   OCCCc1ccccc1-c1cc(ccc1)C(N)=N
InChI:   InChI=1/C16H18N2O/c17-16(18)14-7-3-6-13(11-14)15-9-2-1-5-12(15)8-4-10-19/h1-3,5-7,9,11,19H,4,8,10H2,(H3,17,18)

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Potential Energy
Epot(MMFF94)=63.9833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.333 g/mol  logS: -4.2984  SlogP: 2.56254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197836  Sterimol/B1: 3.41438  Sterimol/B2: 3.63278  Sterimol/B3: 4.77652
  Sterimol/B4: 8.36813  Sterimol/L: 13.1101 
 
 Surface and Volume Properties
  Accessible surface: 494.543  Positive charged surface: 312.05  Negative charged surface: 179.968  Volume: 260.625
  Hydrophobic surface: 326.552  Hydrophilic surface: 167.991
 
 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


MMs02875598
PUBCHEM-ZINC02136718