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PUBCHEM-ZINC06655758

 MMsINC code: MMs03835477
Type: Neutral
Formula: C14H31N
SMILES:   N(CCCCCC)(CCCC)CCCC
InChI:   InChI=1/C14H31N/c1-4-7-10-11-14-15(12-8-5-2)13-9-6-3/h4-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.93189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.409 g/mol  logS: -3.65147  SlogP: 4.4689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622826  Sterimol/B1: 2.6873  Sterimol/B2: 3.66956  Sterimol/B3: 6.26699
  Sterimol/B4: 6.79963  Sterimol/L: 14.8235 
 
 Surface and Volume Properties
  Accessible surface: 555.74  Positive charged surface: 453.074  Negative charged surface: 102.667  Volume: 274
  Hydrophobic surface: 486.807  Hydrophilic surface: 68.933
 
 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


MMs03835478
PUBCHEM-ZINC06655758