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PUBCHEM-ZINC02019632

 MMsINC code: MMs02855238
Type: Neutral
Formula: C13H32N2+2
SMILES:   [N+](CCCCC[N+](CC)(C)C)(CC)(C)C
InChI:   InChI=1/C13H32N2/c1-7-14(3,4)12-10-9-11-13-15(5,6)8-2/h7-13H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.413 g/mol  logS: -0.38529  SlogP: 2.3493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637117  Sterimol/B1: 2.92968  Sterimol/B2: 2.99878  Sterimol/B3: 3.5745
  Sterimol/B4: 3.57495  Sterimol/L: 17.0435 
 
 Surface and Volume Properties
  Accessible surface: 497.162  Positive charged surface: 447.989  Negative charged surface: 49.173  Volume: 269
  Hydrophobic surface: 375.047  Hydrophilic surface: 122.115
 
 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.