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PUBCHEM-ZINC02127638

 MMsINC code: MMs02874181
Type: Neutral
Formula: C16H18N2O
SMILES:   OCCCc1ccccc1-c1ccc(cc1)C(N)=N
InChI:   InChI=1/C16H18N2O/c17-16(18)14-9-7-13(8-10-14)15-6-2-1-4-12(15)5-3-11-19/h1-2,4,6-10,19H,3,5,11H2,(H3,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7981 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: 0.144266  Sterimol/B1: 3.37545  Sterimol/B2: 3.51655  Sterimol/B3: 3.67879
  Sterimol/B4: 7.86303  Sterimol/L: 13.992 
 
 Surface and Volume Properties
  Accessible surface: 496.864  Positive charged surface: 313.476  Negative charged surface: 180.863  Volume: 261
  Hydrophobic surface: 327.728  Hydrophilic surface: 169.136
 
 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


MMs02874182
PUBCHEM-ZINC02127638