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PUBCHEM-ZINC05453553

 MMsINC code: MMs03273581
Type: Neutral
Formula: C16H31N
SMILES:   N(CCC(C)C)(CCC(C)C)C1CCCC=C1
InChI:   InChI=1/C16H31N/c1-14(2)10-12-17(13-11-15(3)4)16-8-6-5-7-9-16/h6,8,14-16H,5,7,9-13H2,1-4H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=36.2047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.431 g/mol  logS: -3.86084  SlogP: 4.4893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16564  Sterimol/B1: 3.0836  Sterimol/B2: 3.5478  Sterimol/B3: 4.35057
  Sterimol/B4: 8.82699  Sterimol/L: 12.5984 
 
 Surface and Volume Properties
  Accessible surface: 533.685  Positive charged surface: 402.306  Negative charged surface: 131.379  Volume: 285.375
  Hydrophobic surface: 430.506  Hydrophilic surface: 103.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs03273582
PUBCHEM-ZINC05453553