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PUBCHEM-ZINC03782561

 MMsINC code: MMs03075964
Type: Neutral
Formula: C20H46N8
SMILES:   N1CCCNCCNCCCNCC1C1NCCCNCCNCCCNC1
InChI:   InChI=1/C20H46N8/c1-5-21-13-15-23-7-3-11-27-19(17-25-9-1)20-18-26-10-2-6-22-14-16-24-8-4-12-28-20/h19-28H,1-18H2/t19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=1556.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.644 g/mol  logS: 1.16918  SlogP: -1.972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275689  Sterimol/B1: 2.22584  Sterimol/B2: 3.48818  Sterimol/B3: 5.56774
  Sterimol/B4: 6.49635  Sterimol/L: 12.8117 
 
 Surface and Volume Properties
  Accessible surface: 532.891  Positive charged surface: 479.529  Negative charged surface: 53.3616  Volume: 378.625
  Hydrophobic surface: 419.168  Hydrophilic surface: 113.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03075965
PUBCHEM-ZINC03782561