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PUBCHEM-ZINC06266101

 MMsINC code: MMs03647453
Type: Ionized
Formula: C23H18N3O4-
SMILES:   O=C\1N(NC(=O)/C/1=C\c1cc(n(c1C)-c1ccc(cc1)C(=O)[O-])C)c1cccc
c1
InChI:   InChI=1/C23H19N3O4/c1-14-12-17(15(2)25(14)18-10-8-16(9-11-18)23(29)30)13-20-21(27)24-26(22(20)28)19-6-4-3-5-7-19/h3-13H,1-2H3,(H,24,27)(H,29,30)/p-1/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.414 g/mol  logS: -5.21534  SlogP: 1.91904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331202  Sterimol/B1: 2.34697  Sterimol/B2: 2.69857  Sterimol/B3: 3.9094
  Sterimol/B4: 6.88908  Sterimol/L: 21.8687 
 
 Surface and Volume Properties
  Accessible surface: 659.409  Positive charged surface: 330.362  Negative charged surface: 329.047  Volume: 374
  Hydrophobic surface: 463.673  Hydrophilic surface: 195.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03647452
PUBCHEM-ZINC06266101