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CHEMBRIDGE-ZINC01481097

 MMsINC code: MMs00694514
Type: Tautomer
Formula: C25H22N2O4
SMILES:   O(C)c1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(\O)/c1cc(ccc1C)C)c1ncccc
1
InChI:   InChI=1/C25H22N2O4/c1-15-7-8-16(2)19(14-15)23(28)21-22(17-9-11-18(31-3)12-10-17)27(25(30)24(21)29)20-6-4-5-13-26-20/h4-14,22,28H,1-3H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.7378  SlogP: 4.42884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215849  Sterimol/B1: 2.23604  Sterimol/B2: 6.13205  Sterimol/B3: 6.59785
  Sterimol/B4: 7.51014  Sterimol/L: 16.0313 
 
 Surface and Volume Properties
  Accessible surface: 669.244  Positive charged surface: 427.327  Negative charged surface: 241.917  Volume: 395
  Hydrophobic surface: 577.05  Hydrophilic surface: 92.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00694511
CHEMBRIDGE-ZINC01481097