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PUBCHEM-ZINC02136753

 MMsINC code: MMs02875617
Type: Neutral
Formula: C16H18N2O
SMILES:   O(CCC)c1ccc(cc1)-c1ccccc1C(N)=N
InChI:   InChI=1/C16H18N2O/c1-2-11-19-13-9-7-12(8-10-13)14-5-3-4-6-15(14)16(17)18/h3-10H,2,11H2,1H3,(H3,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0283 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: 0.0617845  Sterimol/B1: 2.55551  Sterimol/B2: 4.23394  Sterimol/B3: 4.26376
  Sterimol/B4: 4.66038  Sterimol/L: 16.5559 
 
 Surface and Volume Properties
  Accessible surface: 513.582  Positive charged surface: 337.013  Negative charged surface: 174.249  Volume: 264.625
  Hydrophobic surface: 390.239  Hydrophilic surface: 123.343
 
 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


MMs02875618
PUBCHEM-ZINC02136753