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PUBCHEM-ZINC05453553

 MMsINC code: MMs03273582
Type: Ionized
Formula: C16H32N+
SMILES:   [NH+](CCC(C)C)(CCC(C)C)C1CCCC=C1
InChI:   InChI=1/C16H31N/c1-14(2)10-12-17(13-11-15(3)4)16-8-6-5-7-9-16/h6,8,14-16H,5,7,9-13H2,1-4H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.439 g/mol  logS: -3.83645  SlogP: 3.0722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179466  Sterimol/B1: 2.74109  Sterimol/B2: 4.41146  Sterimol/B3: 4.58546
  Sterimol/B4: 8.09693  Sterimol/L: 12.3597 
 
 Surface and Volume Properties
  Accessible surface: 550.343  Positive charged surface: 429.436  Negative charged surface: 120.907  Volume: 294.5
  Hydrophobic surface: 449.131  Hydrophilic surface: 101.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03273581
PUBCHEM-ZINC05453553