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PUBCHEM-ZINC04977314

 MMsINC code: MMs03187144
Type: Neutral
Formula: C13H29N
SMILES:   N(CCCCCC)(CCCCCC)C
InChI:   InChI=1/C13H29N/c1-4-6-8-10-12-14(3)13-11-9-7-5-2/h4-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.19032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.382 g/mol  logS: -3.63771  SlogP: 4.0788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310633  Sterimol/B1: 2.56851  Sterimol/B2: 3.16218  Sterimol/B3: 3.70864
  Sterimol/B4: 3.76392  Sterimol/L: 19.5816 
 
 Surface and Volume Properties
  Accessible surface: 532.508  Positive charged surface: 452.331  Negative charged surface: 80.1776  Volume: 254.75
  Hydrophobic surface: 483.998  Hydrophilic surface: 48.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03187145
PUBCHEM-ZINC04977314