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PUBCHEM-ZINC06294907

 MMsINC code: MMs03663490
Type: Tautomer
Formula: C24H20N2O5
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(Cc2ccncc2)C(=O)C/1=O)c1cc(O)ccc
1
InChI:   InChI=1/C24H20N2O5/c1-31-19-7-3-5-17(13-19)22(28)20-21(16-4-2-6-18(27)12-16)26(24(30)23(20)29)14-15-8-10-25-11-9-15/h2-13,21,27-28H,14H2,1H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.433 g/mol  logS: -4.06079  SlogP: 3.7796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234389  Sterimol/B1: 4.39244  Sterimol/B2: 5.04163  Sterimol/B3: 5.2464
  Sterimol/B4: 6.31162  Sterimol/L: 16.8776 
 
 Surface and Volume Properties
  Accessible surface: 625.063  Positive charged surface: 401.917  Negative charged surface: 223.146  Volume: 384.75
  Hydrophobic surface: 455.332  Hydrophilic surface: 169.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03663488
PUBCHEM-ZINC06294907