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PUBCHEM-ZINC05822087

 MMsINC code: MMs03401107
Type: Ionized
Formula: C24H52N2O3+2
SMILES:   O(C(=O)CC([NH2+]CCC[NH2+]CC(CCCC)CC)CC(CCC)(C)C)CC(O)C
InChI:   InChI=1/C24H50N2O3/c1-7-10-12-21(9-3)18-25-14-11-15-26-22(17-24(5,6)13-8-2)16-23(28)29-19-20(4)27/h20-22,25-27H,7-19H2,1-6H3/p+2/t20-,21+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=43.9222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.691 g/mol  logS: -5.58888  SlogP: 2.6188  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0852447  Sterimol/B1: 1.969  Sterimol/B2: 8.13459  Sterimol/B3: 8.8879
  Sterimol/B4: 8.94807  Sterimol/L: 19.6184 
 
 Surface and Volume Properties
  Accessible surface: 881.685  Positive charged surface: 701.495  Negative charged surface: 180.19  Volume: 484
  Hydrophobic surface: 662.571  Hydrophilic surface: 219.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03401106
PUBCHEM-ZINC05822087