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MDPI-ZINC04235421

 MMsINC code: MMs02184382
Type: Neutral
Formula: C28H26N2O4
SMILES:   OC=1c2c(N(C)C(=O)C=1C(=O)\C=C\CC(Nc1cc(ccc1O)C)c1ccccc1)cccc
2
InChI:   InChI=1/C28H26N2O4/c1-18-15-16-24(31)22(17-18)29-21(19-9-4-3-5-10-19)12-8-14-25(32)26-27(33)20-11-6-7-13-23(20)30(2)28(26)34/h3-11,13-17,21,29,31,33H,12H2,1-2H3/b14-8+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.526 g/mol  logS: -5.98263  SlogP: 5.41042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0944853  Sterimol/B1: 1.969  Sterimol/B2: 3.54628  Sterimol/B3: 7.39298
  Sterimol/B4: 8.25419  Sterimol/L: 18.2021 
 
 Surface and Volume Properties
  Accessible surface: 758.454  Positive charged surface: 461.059  Negative charged surface: 297.395  Volume: 441
  Hydrophobic surface: 619.705  Hydrophilic surface: 138.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.