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PUBCHEM-ZINC06182878

 MMsINC code: MMs03585208
Type: Neutral
Formula: C22H24N5O6+
SMILES:   O=C1N(CC(OC(=O)C)COC(=O)C)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1cc
ccc1)C)C
InChI:   InChI=1/C22H23N5O6/c1-13-10-25-18-19(23-21(25)27(13)16-8-6-5-7-9-16)24(4)22(31)26(20(18)30)11-17(33-15(3)29)12-32-14(2)28/h5-10,17H,11-12H2,1-4H3/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=75.9675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.463 g/mol  logS: -4.31914  SlogP: 1.35932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822877  Sterimol/B1: 2.30551  Sterimol/B2: 3.91622  Sterimol/B3: 4.91736
  Sterimol/B4: 8.83494  Sterimol/L: 20.7192 
 
 Surface and Volume Properties
  Accessible surface: 726.394  Positive charged surface: 492.336  Negative charged surface: 234.058  Volume: 413.125
  Hydrophobic surface: 553.393  Hydrophilic surface: 173.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 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: no related molecules available.