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IFLAB-ZINC02454580

MMsINC code: MMs01988756

Type: Neutral
Formula: C12H28N4O4+2
SMILES:   OCNC(=O)C[N+](CC[N+](CC(=O)NCO)(C)C)(C)C
InChI:   InChI=1/C12H26N4O4/c1-15(2,7-11(19)13-9-17)5-6-16(3,4)8-12(20)14-10-18/h17-18H,5-10H2,1-4H3/p+2

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Potential Energy
Epot(MMFF94)=147.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.38 g/mol  logS: 1.52338  SlogP: -2.7288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577358  Sterimol/B1: 2.13917  Sterimol/B2: 2.37111  Sterimol/B3: 4.18205
  Sterimol/B4: 4.76961  Sterimol/L: 18.8676 
 
 Surface and Volume Properties
  Accessible surface: 551.326  Positive charged surface: 485.66  Negative charged surface: 65.6654  Volume: 286.875
  Hydrophobic surface: 267.197  Hydrophilic surface: 284.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.