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PUBCHEM-ZINC02504722

 MMsINC code: MMs02890125
Type: Neutral
Formula: C12H28N+
SMILES:   [N+](CCCCCC)(CC)(CC)CC
InChI:   InChI=1/C12H28N/c1-5-9-10-11-12-13(6-2,7-3)8-4/h5-12H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.363 g/mol  logS: -2.41432  SlogP: 3.4432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895689  Sterimol/B1: 2.65449  Sterimol/B2: 3.35491  Sterimol/B3: 4.82351
  Sterimol/B4: 4.8239  Sterimol/L: 14.6345 
 
 Surface and Volume Properties
  Accessible surface: 444.449  Positive charged surface: 346.877  Negative charged surface: 97.5715  Volume: 232.375
  Hydrophobic surface: 342.506  Hydrophilic surface: 101.943
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.