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PUBCHEM-ZINC00824561

 MMsINC code: MMs02738906
Type: Neutral
Formula: C22H24N2O3
SMILES:   O=C1N2C(Nc3c1cccc3)C(C)(C)C(c1c2c(ccc1)C(O)=O)C(C)C
InChI:   InChI=1/C22H24N2O3/c1-12(2)17-14-9-7-10-15(20(26)27)18(14)24-19(25)13-8-5-6-11-16(13)23-21(24)22(17,3)4/h5-12,17,21,23H,1-4H3,(H,26,27)/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.37915  SlogP: 4.5626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135474  Sterimol/B1: 2.06905  Sterimol/B2: 2.80263  Sterimol/B3: 4.5039
  Sterimol/B4: 9.48598  Sterimol/L: 13.7292 
 
 Surface and Volume Properties
  Accessible surface: 551.995  Positive charged surface: 336.11  Negative charged surface: 215.885  Volume: 346.125
  Hydrophobic surface: 388.963  Hydrophilic surface: 163.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02738907
PUBCHEM-ZINC00824561