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PUBCHEM-ZINC06092490

 MMsINC code: MMs03538597
Type: Neutral
Formula: C14H20N2O
SMILES:   O(CC1CCCCC1)c1cc(ccc1)C(N)=N
InChI:   InChI=1/C14H20N2O/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H3,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -4.06251  SlogP: 2.92977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344201  Sterimol/B1: 2.52203  Sterimol/B2: 2.7573  Sterimol/B3: 3.47791
  Sterimol/B4: 6.30251  Sterimol/L: 15.6805 
 
 Surface and Volume Properties
  Accessible surface: 478.698  Positive charged surface: 338.181  Negative charged surface: 140.518  Volume: 244.375
  Hydrophobic surface: 364.243  Hydrophilic surface: 114.455
 
 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


MMs03538598
PUBCHEM-ZINC06092490