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PUBCHEM-ZINC05973085

 MMsINC code: MMs03468593
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-/m1/s1

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Potential Energy
Epot(MMFF94)=7.45991 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: 0.0707042  Sterimol/B1: 2.02052  Sterimol/B2: 2.93572  Sterimol/B3: 5.19849
  Sterimol/B4: 9.7999  Sterimol/L: 17.2304 
 
 Surface and Volume Properties
  Accessible surface: 696.257  Positive charged surface: 569.386  Negative charged surface: 126.871  Volume: 353.625
  Hydrophobic surface: 589.788  Hydrophilic surface: 106.469
 
 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


MMs03468594
PUBCHEM-ZINC05973085