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PUBCHEM-ZINC05985945

 MMsINC code: MMs03477994
Type: Ionized
Formula: C21H24N3O4+
SMILES:   Oc1cc(ccc1)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C21H23N3O4/c1-23(2)11-4-12-24-18(15-5-3-6-16(25)13-15)17(20(27)21(24)28)19(26)14-7-9-22-10-8-14/h3,5-10,13,18,25-26H,4,11-12H2,1-2H3/p+1/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -2.31778  SlogP: 0.839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212209  Sterimol/B1: 3.56883  Sterimol/B2: 4.99202  Sterimol/B3: 5.43137
  Sterimol/B4: 7.06722  Sterimol/L: 15.3829 
 
 Surface and Volume Properties
  Accessible surface: 633.351  Positive charged surface: 452.655  Negative charged surface: 180.696  Volume: 370
  Hydrophobic surface: 403.895  Hydrophilic surface: 229.456
 
 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:


MMs03477985
PUBCHEM-ZINC05985945