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NCID-ZINC04777920

 MMsINC code: MMs02405126
Type: Neutral
Formula: C18H38N2O4+2
SMILES:   O(C(=O)C[N+](CCCCCC[N+](CC(OCC)=O)(C)C)(C)C)CC
InChI:   InChI=1/C18H38N2O4/c1-7-23-17(21)15-19(3,4)13-11-9-10-12-14-20(5,6)16-18(22)24-8-2/h7-16H2,1-6H3/q+2

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Potential Energy
Epot(MMFF94)=148.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.512 g/mol  logS: -1.4034  SlogP: 1.8258  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0232493  Sterimol/B1: 2.56494  Sterimol/B2: 3.42429  Sterimol/B3: 3.7286
  Sterimol/B4: 3.96956  Sterimol/L: 25.5134 
 
 Surface and Volume Properties
  Accessible surface: 699.615  Positive charged surface: 608.24  Negative charged surface: 91.3754  Volume: 372.75
  Hydrophobic surface: 524.73  Hydrophilic surface: 174.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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: no related molecules available.