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PUBCHEM-ZINC05705631

 MMsINC code: MMs03354574
Type: Neutral
Formula: C18H20N5O5+
SMILES:   OC1CN(c2[n+](c3c([nH]2)N(C)C(=O)N(CCC(O)=O)C3=O)C1)c1ccccc1
InChI:   InChI=1/C18H19N5O5/c1-20-15-14(16(27)21(18(20)28)8-7-13(25)26)23-10-12(24)9-22(17(23)19-15)11-5-3-2-4-6-11/h2-6,12,24H,7-10H2,1H3,(H,25,26)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.388 g/mol  logS: -2.84101  SlogP: 0.5679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577491  Sterimol/B1: 2.04824  Sterimol/B2: 3.43905  Sterimol/B3: 3.75612
  Sterimol/B4: 9.52586  Sterimol/L: 17.9969 
 
 Surface and Volume Properties
  Accessible surface: 613.96  Positive charged surface: 426.552  Negative charged surface: 187.408  Volume: 340.5
  Hydrophobic surface: 379.761  Hydrophilic surface: 234.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.