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PUBCHEM-ZINC03679249

 MMsINC code: MMs03040488
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C)c1cc(C(C)C)c(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C22H24N2O3/c1-12(2)16-10-13(27-3)8-9-15(16)20-21-17(11-19(24-20)22(25)26)14-6-4-5-7-18(14)23-21/h4-10,12,19-20,23-24H,11H2,1-3H3,(H,25,26)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.07055  SlogP: 4.08367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122021  Sterimol/B1: 2.19605  Sterimol/B2: 3.83717  Sterimol/B3: 5.89425
  Sterimol/B4: 8.07307  Sterimol/L: 14.2983 
 
 Surface and Volume Properties
  Accessible surface: 609.315  Positive charged surface: 408.258  Negative charged surface: 196.813  Volume: 354.75
  Hydrophobic surface: 461.586  Hydrophilic surface: 147.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.