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PUBCHEM-ZINC06398014

 MMsINC code: MMs03706908
Type: Neutral
Formula: C14H31BrN+
SMILES:   BrCC[N+](CCCC)(CCCC)CCCC
InChI:   InChI=1/C14H31BrN/c1-4-7-11-16(14-10-15,12-8-5-2)13-9-6-3/h4-14H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.313 g/mol  logS: -3.58418  SlogP: 4.5984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124248  Sterimol/B1: 2.40297  Sterimol/B2: 2.73919  Sterimol/B3: 3.71332
  Sterimol/B4: 11.1056  Sterimol/L: 14.6437 
 
 Surface and Volume Properties
  Accessible surface: 542.906  Positive charged surface: 359.682  Negative charged surface: 183.224  Volume: 296.5
  Hydrophobic surface: 369.268  Hydrophilic surface: 173.638
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.