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PUBCHEM-ZINC05418361

 MMsINC code: MMs03262954
Type: Neutral
Formula: C16H36N2
SMILES:   N(C(CCCCCC)CNCCCC)CCCC
InChI:   InChI=1/C16H36N2/c1-4-7-10-11-12-16(18-14-9-6-3)15-17-13-8-5-2/h16-18H,4-15H2,1-3H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=14.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.478 g/mol  logS: -3.80268  SlogP: 4.1048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425263  Sterimol/B1: 2.55498  Sterimol/B2: 3.02477  Sterimol/B3: 3.2122
  Sterimol/B4: 8.2806  Sterimol/L: 19.6496 
 
 Surface and Volume Properties
  Accessible surface: 630.856  Positive charged surface: 513.014  Negative charged surface: 117.842  Volume: 322.125
  Hydrophobic surface: 538.723  Hydrophilic surface: 92.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03262955
PUBCHEM-ZINC05418361