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PUBCHEM-ZINC02135930

 MMsINC code: MMs02875131
Type: Neutral
Formula: C16H18N2O
SMILES:   OCCCc1cc(ccc1)-c1ccc(cc1)C(N)=N
InChI:   InChI=1/C16H18N2O/c17-16(18)14-8-6-13(7-9-14)15-5-1-3-12(11-15)4-2-10-19/h1,3,5-9,11,19H,2,4,10H2,(H3,17,18)

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Potential Energy
Epot(MMFF94)=64.8748 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: 0.024191  Sterimol/B1: 2.53564  Sterimol/B2: 2.92683  Sterimol/B3: 3.17882
  Sterimol/B4: 7.22325  Sterimol/L: 16.0547 
 
 Surface and Volume Properties
  Accessible surface: 514.831  Positive charged surface: 305.953  Negative charged surface: 197.807  Volume: 263.75
  Hydrophobic surface: 347.443  Hydrophilic surface: 167.388
 
 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


MMs02875132
PUBCHEM-ZINC02135930