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ENAMINE-ZINC03256202

 MMsINC code: MMs01333618
Type: Neutral
Formula: C26H20N2O4
SMILES:   O(C(C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1)C(=O)/C(=C\c1ccccc1)/C#N
InChI:   InChI=1/C26H20N2O4/c1-18(29)21-13-8-14-23(16-21)28-25(30)24(20-11-6-3-7-12-20)32-26(31)22(17-27)15-19-9-4-2-5-10-19/h2-16,24H,1H3,(H,28,30)/b22-15+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.456 g/mol  logS: -6.73599  SlogP: 4.81488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613845  Sterimol/B1: 2.35719  Sterimol/B2: 3.91937  Sterimol/B3: 4.34853
  Sterimol/B4: 11.5134  Sterimol/L: 18.9642 
 
 Surface and Volume Properties
  Accessible surface: 728.215  Positive charged surface: 375.861  Negative charged surface: 352.354  Volume: 407.5
  Hydrophobic surface: 577.232  Hydrophilic surface: 150.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.