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PUBCHEM-ZINC02019140

 MMsINC code: MMs02854795
Type: Ionized
Formula: C12H24N+
SMILES:   [NH+](C(CCCCCC)C)(CC#C)C
InChI:   InChI=1/C12H23N/c1-5-7-8-9-10-12(3)13(4)11-6-2/h2,12H,5,7-11H2,1,3-4H3/p+1/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.30303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -3.29976  SlogP: 1.49321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792457  Sterimol/B1: 3.13384  Sterimol/B2: 3.61074  Sterimol/B3: 5.05754
  Sterimol/B4: 5.49647  Sterimol/L: 13.951 
 
 Surface and Volume Properties
  Accessible surface: 473.732  Positive charged surface: 351.203  Negative charged surface: 122.53  Volume: 233.25
  Hydrophobic surface: 393.753  Hydrophilic surface: 79.979
 
 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:


MMs02854794
PUBCHEM-ZINC02019140