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PUBCHEM-ZINC06192487

 MMsINC code: MMs03592445
Type: Neutral
Formula: C16H18N2O2
SMILES:   OCCCc1ccccc1-c1cc(ccc1)/C(=N\O)/N
InChI:   InChI=1/C16H18N2O2/c17-16(18-20)14-7-3-6-13(11-14)15-9-2-1-5-12(15)8-4-10-19/h1-3,5-7,9,11,19-20H,4,8,10H2,(H2,17,18)

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Potential Energy
Epot(MMFF94)=76.8257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -3.91286  SlogP: 2.37297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220051  Sterimol/B1: 3.32633  Sterimol/B2: 3.99013  Sterimol/B3: 5.01656
  Sterimol/B4: 8.49472  Sterimol/L: 12.9098 
 
 Surface and Volume Properties
  Accessible surface: 515.84  Positive charged surface: 330.519  Negative charged surface: 182.796  Volume: 270.375
  Hydrophobic surface: 330.447  Hydrophilic surface: 185.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.