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NCID-ZINC01730874

 MMsINC code: MMs02353743
Type: Neutral
Formula: C12H28N+
SMILES:   [NH3+]CCC(CCCC)(CCC)CC
InChI:   InChI=1/C12H27N/c1-4-7-9-12(6-3,8-5-2)10-11-13/h4-11,13H2,1-3H3/p+1/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.363 g/mol  logS: -4.42347  SlogP: 3.0051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185209  Sterimol/B1: 3.00245  Sterimol/B2: 3.8467  Sterimol/B3: 4.65927
  Sterimol/B4: 6.14041  Sterimol/L: 13.3196 
 
 Surface and Volume Properties
  Accessible surface: 464.425  Positive charged surface: 378.945  Negative charged surface: 85.4791  Volume: 239.875
  Hydrophobic surface: 321.297  Hydrophilic surface: 143.128
 
 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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Ions/Tautomers related molecules


MMs02353744
NCID-ZINC01730874