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PUBCHEM-ZINC02955045

 MMsINC code: MMs02966324
Type: Neutral
Formula: C24H21N3O4
SMILES:   O\1c2c(C=C(C(=O)Nc3ccccc3OC)/C/1=N\c1ccccc1)c(cnc2C)CO
InChI:   InChI=1/C24H21N3O4/c1-15-22-18(16(14-28)13-25-15)12-19(24(31-22)26-17-8-4-3-5-9-17)23(29)27-20-10-6-7-11-21(20)30-2/h3-13,28H,14H2,1-2H3,(H,27,29)/b26-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -5.5723  SlogP: 4.30202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642982  Sterimol/B1: 2.84986  Sterimol/B2: 4.88776  Sterimol/B3: 5.7152
  Sterimol/B4: 8.49628  Sterimol/L: 15.9813 
 
 Surface and Volume Properties
  Accessible surface: 682.45  Positive charged surface: 465.213  Negative charged surface: 217.237  Volume: 391.625
  Hydrophobic surface: 576.191  Hydrophilic surface: 106.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.