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PUBCHEM-ZINC05554638

 MMsINC code: MMs03305546
Type: Ionized
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9901 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: 0.184115  Sterimol/B1: 3.10075  Sterimol/B2: 3.85299  Sterimol/B3: 4.63948
  Sterimol/B4: 5.89206  Sterimol/L: 13.608 
 
 Surface and Volume Properties
  Accessible surface: 464.225  Positive charged surface: 378.233  Negative charged surface: 85.9917  Volume: 238.75
  Hydrophobic surface: 324.554  Hydrophilic surface: 139.671
 
 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:


MMs03305545
PUBCHEM-ZINC05554638