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PUBCHEM-ZINC05985965

 MMsINC code: MMs03478088
Type: Ionized
Formula: C20H22N3O4+
SMILES:   Oc1cc(ccc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C20H21N3O4/c1-22(2)10-11-23-17(14-4-3-5-15(24)12-14)16(19(26)20(23)27)18(25)13-6-8-21-9-7-13/h3-9,12,17,24-25H,10-11H2,1-2H3/p+1/b18-16-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -2.11601  SlogP: 0.4489  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24145  Sterimol/B1: 4.14862  Sterimol/B2: 4.38504  Sterimol/B3: 5.82735
  Sterimol/B4: 6.46506  Sterimol/L: 14.9569 
 
 Surface and Volume Properties
  Accessible surface: 607.14  Positive charged surface: 431.244  Negative charged surface: 175.896  Volume: 354.375
  Hydrophobic surface: 374.644  Hydrophilic surface: 232.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03478081
PUBCHEM-ZINC05985965