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PUBCHEM-ZINC05973126

 MMsINC code: MMs03468624
Type: Neutral
Formula: C18H40N2
SMILES:   N(C(CCCCCC)C)CCNC(CCCCCC)C
InChI:   InChI=1/C18H40N2/c1-5-7-9-11-13-17(3)19-15-16-20-18(4)14-12-10-8-6-2/h17-20H,5-16H2,1-4H3/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=7.4838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.532 g/mol  logS: -4.95856  SlogP: 4.8834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707018  Sterimol/B1: 2.06451  Sterimol/B2: 2.97079  Sterimol/B3: 5.16314
  Sterimol/B4: 9.75626  Sterimol/L: 17.2307 
 
 Surface and Volume Properties
  Accessible surface: 699.953  Positive charged surface: 571.267  Negative charged surface: 128.686  Volume: 353.75
  Hydrophobic surface: 592.506  Hydrophilic surface: 107.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03468625
PUBCHEM-ZINC05973126