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MDPI-ZINC04265200

 MMsINC code: MMs02185162
Type: Ionized
Formula: C24H17N2O5-
SMILES:   OC=1c2c(N(C(=O)C=1/C(=N\c1cc(O)c(cc1)C(=O)[O-])/C)c1ccccc1)c
ccc2
InChI:   InChI=1/C24H18N2O5/c1-14(25-15-11-12-18(24(30)31)20(27)13-15)21-22(28)17-9-5-6-10-19(17)26(23(21)29)16-7-3-2-4-8-16/h2-13,27-28H,1H3,(H,30,31)/p-1/b25-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.409 g/mol  logS: -5.74197  SlogP: 3.4957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443472  Sterimol/B1: 2.21703  Sterimol/B2: 4.09842  Sterimol/B3: 4.54307
  Sterimol/B4: 7.85428  Sterimol/L: 18.2429 
 
 Surface and Volume Properties
  Accessible surface: 649.695  Positive charged surface: 336.615  Negative charged surface: 313.079  Volume: 378.25
  Hydrophobic surface: 484.444  Hydrophilic surface: 165.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02185161
MDPI-ZINC04265200