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NCID-ZINC04691834

 MMsINC code: MMs02393467
Type: Tautomer
Formula: C19H44N2+2
SMILES:   [NH+](CCCC)(CCCC)CCC[NH+](CCCC)CCCC
InChI:   InChI=1/C19H42N2/c1-5-9-14-20(15-10-6-2)18-13-19-21(16-11-7-3)17-12-8-4/h5-19H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.575 g/mol  logS: -3.71611  SlogP: 2.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124354  Sterimol/B1: 2.32873  Sterimol/B2: 2.47358  Sterimol/B3: 5.95425
  Sterimol/B4: 10.3194  Sterimol/L: 17.0348 
 
 Surface and Volume Properties
  Accessible surface: 727.681  Positive charged surface: 605.092  Negative charged surface: 122.589  Volume: 385
  Hydrophobic surface: 604.067  Hydrophilic surface: 123.614
 
 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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Parent related molecule:


MMs02393466
NCID-ZINC04691834