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IBS-ZINC04027702

 MMsINC code: MMs01875378
Type: Ionized
Formula: C24H14N3O4-
SMILES:   O=C/1Nc2c(cccc2)\C\1=C/C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C(=O)[
O-]
InChI:   InChI=1/C24H15N3O4/c28-22-18(16-5-1-3-7-19(16)26-22)13-21-25-20-8-4-2-6-17(20)23(29)27(21)15-11-9-14(10-12-15)24(30)31/h1-13H,(H,26,28)(H,30,31)/p-1/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.393 g/mol  logS: -6.77341  SlogP: 2.7762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244839  Sterimol/B1: 3.62007  Sterimol/B2: 4.24304  Sterimol/B3: 5.35901
  Sterimol/B4: 7.99366  Sterimol/L: 15.173 
 
 Surface and Volume Properties
  Accessible surface: 628.309  Positive charged surface: 309.903  Negative charged surface: 318.406  Volume: 367.875
  Hydrophobic surface: 422.077  Hydrophilic surface: 206.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01875377
IBS-ZINC04027702