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PUBCHEM-ZINC05794050

 MMsINC code: MMs03388940
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(C(=O)c1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2ccncc2)cc1)CC
InChI:   InChI=1/C24H21N3O4/c1-2-31-24(30)19-8-10-20(11-9-19)26-23(29)21(16-17-12-14-25-15-13-17)27-22(28)18-6-4-3-5-7-18/h3-16H,2H2,1H3,(H,26,29)(H,27,28)/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -5.31751  SlogP: 3.6679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058015  Sterimol/B1: 2.35145  Sterimol/B2: 5.10586  Sterimol/B3: 5.6418
  Sterimol/B4: 9.62248  Sterimol/L: 19.4645 
 
 Surface and Volume Properties
  Accessible surface: 712.946  Positive charged surface: 444.985  Negative charged surface: 267.961  Volume: 391.625
  Hydrophobic surface: 582.574  Hydrophilic surface: 130.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.