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PUBCHEM-ZINC05553561

 MMsINC code: MMs03305335
Type: Ionized
Formula: C12H28N+
SMILES:   [NH+](CC(CCCC)CC)(CC)CC
InChI:   InChI=1/C12H27N/c1-5-9-10-12(6-2)11-13(7-3)8-4/h12H,5-11H2,1-4H3/p+1/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.363 g/mol  logS: -2.91009  SlogP: 2.1275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136159  Sterimol/B1: 3.59231  Sterimol/B2: 3.90295  Sterimol/B3: 4.17946
  Sterimol/B4: 4.40876  Sterimol/L: 13.6833 
 
 Surface and Volume Properties
  Accessible surface: 468.773  Positive charged surface: 374.143  Negative charged surface: 94.6301  Volume: 242.125
  Hydrophobic surface: 376.454  Hydrophilic surface: 92.319
 
 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:


MMs03305334
PUBCHEM-ZINC05553561