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IBS-ZINC05033165

 MMsINC code: MMs01916547
Type: Neutral
Formula: C21H19N3O5
SMILES:   O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C(/Nc1cc(ccc1)C(O)=O)\CC
InChI:   InChI=1/C21H19N3O5/c1-2-16(22-15-10-6-9-14(11-15)20(27)28)17-18(25)23-21(29)24(19(17)26)12-13-7-4-3-5-8-13/h3-11,22H,2,12H2,1H3,(H,27,28)(H,23,25,29)/b17-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.53999  SlogP: 3.0058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790067  Sterimol/B1: 2.48025  Sterimol/B2: 3.72678  Sterimol/B3: 4.71968
  Sterimol/B4: 7.66321  Sterimol/L: 18.6862 
 
 Surface and Volume Properties
  Accessible surface: 625.46  Positive charged surface: 371.018  Negative charged surface: 254.441  Volume: 356.25
  Hydrophobic surface: 378.621  Hydrophilic surface: 246.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01916548
IBS-ZINC05033165