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PUBCHEM-ZINC02957405

 MMsINC code: MMs02966688
Type: Ionized
Formula: C25H19N2O4-
SMILES:   O=C(N\C(=C/C=C/c1ccccc1)\C(=O)Nc1cc(ccc1)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C25H20N2O4/c28-23(19-12-5-2-6-13-19)27-22(16-7-11-18-9-3-1-4-10-18)24(29)26-21-15-8-14-20(17-21)25(30)31/h1-17H,(H,26,29)(H,27,28)(H,30,31)/p-1/b11-7+,22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.437 g/mol  logS: -6.91583  SlogP: 3.0159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786398  Sterimol/B1: 2.86296  Sterimol/B2: 4.14925  Sterimol/B3: 4.20734
  Sterimol/B4: 12.1082  Sterimol/L: 17.8417 
 
 Surface and Volume Properties
  Accessible surface: 736.087  Positive charged surface: 357.537  Negative charged surface: 378.55  Volume: 397.75
  Hydrophobic surface: 583.334  Hydrophilic surface: 152.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02966687
PUBCHEM-ZINC02957405