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PUBCHEM-ZINC05448639

 MMsINC code: MMs03272955
Type: Tautomer
Formula: C23H18N2O4
SMILES:   Oc1ccc(cc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C23H18N2O4/c26-18-10-8-16(9-11-18)20-19(21(27)17-6-2-1-3-7-17)22(28)23(29)25(20)14-15-5-4-12-24-13-15/h1-13,20,26-27H,14H2/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -4.01041  SlogP: 3.771  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139286  Sterimol/B1: 2.84236  Sterimol/B2: 4.95382  Sterimol/B3: 4.95785
  Sterimol/B4: 6.18701  Sterimol/L: 15.6447 
 
 Surface and Volume Properties
  Accessible surface: 582.837  Positive charged surface: 351.24  Negative charged surface: 231.597  Volume: 354.75
  Hydrophobic surface: 431.704  Hydrophilic surface: 151.133
 
 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:


MMs03272952
PUBCHEM-ZINC05448639