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PUBCHEM-ZINC06191686

 MMsINC code: MMs03591726
Type: Neutral
Formula: C16H18N2O2
SMILES:   OCCCc1cc(ccc1)-c1ccc(cc1)/C(=N\O)/N
InChI:   InChI=1/C16H18N2O2/c17-16(18-20)14-8-6-13(7-9-14)15-5-1-3-12(11-15)4-2-10-19/h1,3,5-9,11,19-20H,2,4,10H2,(H2,17,18)

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Potential Energy
Epot(MMFF94)=77.832 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: 0.0213829  Sterimol/B1: 2.53131  Sterimol/B2: 2.93376  Sterimol/B3: 3.18687
  Sterimol/B4: 7.1372  Sterimol/L: 17.3988 
 
 Surface and Volume Properties
  Accessible surface: 535.229  Positive charged surface: 323.339  Negative charged surface: 200.819  Volume: 271.625
  Hydrophobic surface: 351.224  Hydrophilic surface: 184.005
 
 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.