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PUBCHEM-ZINC06382521

 MMsINC code: MMs03697728
Type: Tautomer
Formula: C25H22N2O4
SMILES:   Oc1ccc(cc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1cc(ccc1C)C
InChI:   InChI=1/C25H22N2O4/c1-15-5-6-16(2)20(12-15)23(29)21-22(18-7-9-19(28)10-8-18)27(25(31)24(21)30)14-17-4-3-11-26-13-17/h3-13,22,28-29H,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)=133.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.95825  SlogP: 4.38784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.228878  Sterimol/B1: 2.42503  Sterimol/B2: 3.22616  Sterimol/B3: 6.89402
  Sterimol/B4: 8.02273  Sterimol/L: 15.3118 
 
 Surface and Volume Properties
  Accessible surface: 633.585  Positive charged surface: 399.134  Negative charged surface: 234.451  Volume: 391.75
  Hydrophobic surface: 484.67  Hydrophilic surface: 148.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03697725
PUBCHEM-ZINC06382521