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PUBCHEM-ZINC06707852

 MMsINC code: MMs03844354
Type: Neutral
Formula: C20H38N2+2
SMILES:   [N+](Cc1cc(ccc1)C[N+](CC)(CC)CC)(CC)(CC)CC
InChI:   InChI=1/C20H38N2/c1-7-21(8-2,9-3)17-19-14-13-15-20(16-19)18-22(10-4,11-5)12-6/h13-16H,7-12,17-18H2,1-6H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.538 g/mol  logS: -2.83028  SlogP: 4.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767366  Sterimol/B1: 2.77417  Sterimol/B2: 3.52573  Sterimol/B3: 3.95855
  Sterimol/B4: 6.31562  Sterimol/L: 15.4876 
 
 Surface and Volume Properties
  Accessible surface: 546.177  Positive charged surface: 410.498  Negative charged surface: 135.68  Volume: 351
  Hydrophobic surface: 400.327  Hydrophilic surface: 145.85
 
 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.