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NCID-ZINC01631831

 MMsINC code: MMs02276643
Type: Neutral
Formula: C16H20N2+2
SMILES:   [n+]1(ccc(cc1)/C(=C(/C)\c1cc[n+](cc1)C)/C)C
InChI:   InChI=1/C16H20N2/c1-13(15-5-9-17(3)10-6-15)14(2)16-7-11-18(4)12-8-16/h5-12H,1-4H3/q+2/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.35 g/mol  logS: -2.14282  SlogP: 3.0046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802425  Sterimol/B1: 2.17055  Sterimol/B2: 3.43685  Sterimol/B3: 3.43738
  Sterimol/B4: 6.01604  Sterimol/L: 16.0149 
 
 Surface and Volume Properties
  Accessible surface: 504.378  Positive charged surface: 424.642  Negative charged surface: 79.7355  Volume: 266.625
  Hydrophobic surface: 390.982  Hydrophilic surface: 113.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: no related molecules available.