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PUBCHEM-ZINC06088345

 MMsINC code: MMs03534297
Type: Ionized
Formula: C21H23N2O3+
SMILES:   O1C=2C(C=CC(=O)C=2CN2CC[NH+](CC2)C)=C(O)C(=C1)c1ccccc1
InChI:   InChI=1/C21H22N2O3/c1-22-9-11-23(12-10-22)13-17-19(24)8-7-16-20(25)18(14-26-21(16)17)15-5-3-2-4-6-15/h2-8,14,25H,9-13H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=90.5801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.426 g/mol  logS: -3.8072  SlogP: 1.0931  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0769858  Sterimol/B1: 2.3464  Sterimol/B2: 2.48092  Sterimol/B3: 4.78916
  Sterimol/B4: 8.31499  Sterimol/L: 17.3296 
 
 Surface and Volume Properties
  Accessible surface: 616.966  Positive charged surface: 434.263  Negative charged surface: 177.017  Volume: 348.625
  Hydrophobic surface: 505.06  Hydrophilic surface: 111.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03534296
PUBCHEM-ZINC06088345