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PUBCHEM-ZINC02127848

 MMsINC code: MMs02874280
Type: Neutral
Formula: C16H18N2O
SMILES:   O(CCC)c1ccc(cc1)-c1cc(ccc1)C(N)=N
InChI:   InChI=1/C16H18N2O/c1-2-10-19-15-8-6-12(7-9-15)13-4-3-5-14(11-13)16(17)18/h3-9,11H,2,10H2,1H3,(H3,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.333 g/mol  logS: -4.8435  SlogP: 3.42647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0069396  Sterimol/B1: 2.37483  Sterimol/B2: 2.37645  Sterimol/B3: 3.50458
  Sterimol/B4: 5.87347  Sterimol/L: 17.1805 
 
 Surface and Volume Properties
  Accessible surface: 517.287  Positive charged surface: 301.594  Negative charged surface: 204.622  Volume: 262.75
  Hydrophobic surface: 376.075  Hydrophilic surface: 141.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02874281
PUBCHEM-ZINC02127848