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PUBCHEM-ZINC06778754

 MMsINC code: MMs03858841
Type: Neutral
Formula: C20H43BrN+
SMILES:   BrCCCCCCCC[N+](CCCC)(CCCC)CCCC
InChI:   InChI=1/C20H43BrN/c1-4-7-17-22(18-8-5-2,19-9-6-3)20-15-13-11-10-12-14-16-21/h4-20H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.475 g/mol  logS: -5.4217  SlogP: 6.939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0550375  Sterimol/B1: 2.95669  Sterimol/B2: 3.116  Sterimol/B3: 7.32129
  Sterimol/B4: 7.32241  Sterimol/L: 21.0441 
 
 Surface and Volume Properties
  Accessible surface: 724.463  Positive charged surface: 519.217  Negative charged surface: 205.246  Volume: 403.625
  Hydrophobic surface: 547.433  Hydrophilic surface: 177.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.