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PUBCHEM-ZINC06194463

 MMsINC code: MMs03596565
Type: Tautomer
Formula: C25H21FN2O4
SMILES:   Fc1ccc(cc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1cc(C)c(OC)c
c1
InChI:   InChI=1/C25H21FN2O4/c1-15-12-18(7-10-20(15)32-2)23(29)21-22(17-5-8-19(26)9-6-17)28(25(31)24(21)30)14-16-4-3-11-27-13-16/h3-13,22,29H,14H2,1-2H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.451 g/mol  logS: -4.87819  SlogP: 4.52152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106165  Sterimol/B1: 2.7186  Sterimol/B2: 3.55215  Sterimol/B3: 5.65584
  Sterimol/B4: 7.16623  Sterimol/L: 17.4005 
 
 Surface and Volume Properties
  Accessible surface: 646.314  Positive charged surface: 411.75  Negative charged surface: 234.565  Volume: 392.625
  Hydrophobic surface: 543.678  Hydrophilic surface: 102.636
 
 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:


MMs03596562
PUBCHEM-ZINC06194463