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PUBCHEM-ZINC05985940

 MMsINC code: MMs03477974
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7894 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: 0.109249  Sterimol/B1: 2.89407  Sterimol/B2: 3.2249  Sterimol/B3: 5.06793
  Sterimol/B4: 8.35477  Sterimol/L: 17.368 
 
 Surface and Volume Properties
  Accessible surface: 652.214  Positive charged surface: 487.723  Negative charged surface: 164.492  Volume: 373.25
  Hydrophobic surface: 427.896  Hydrophilic surface: 224.318
 
 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:


MMs03477967
PUBCHEM-ZINC05985940