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IBS-ZINC05451976

 MMsINC code: MMs01948715
Type: Neutral
Formula: C21H19N3O5
SMILES:   O=C\1N(c2ccccc2C)C(=O)NC(=O)/C/1=C(/Nc1ccc(cc1)C(O)=O)\CC
InChI:   InChI=1/C21H19N3O5/c1-3-15(22-14-10-8-13(9-11-14)20(27)28)17-18(25)23-21(29)24(19(17)26)16-7-5-4-6-12(16)2/h4-11,22H,3H2,1-2H3,(H,27,28)(H,23,25,29)/b17-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.75642  SlogP: 3.05222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120599  Sterimol/B1: 2.29882  Sterimol/B2: 2.57186  Sterimol/B3: 7.08034
  Sterimol/B4: 7.26163  Sterimol/L: 18.2872 
 
 Surface and Volume Properties
  Accessible surface: 628.076  Positive charged surface: 360.066  Negative charged surface: 268.01  Volume: 355
  Hydrophobic surface: 394.53  Hydrophilic surface: 233.546
 
 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


MMs01948716
IBS-ZINC05451976