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PUBCHEM-ZINC06022695

 MMsINC code: MMs03497995
Type: Neutral
Formula: C22H18N2O4
SMILES:   Oc1c(cc(cc1[N+](=O)[O-])Cc1ccccc1)\C=N\c1ccc(cc1)C(=O)C
InChI:   InChI=1/C22H18N2O4/c1-15(25)18-7-9-20(10-8-18)23-14-19-12-17(11-16-5-3-2-4-6-16)13-21(22(19)26)24(27)28/h2-10,12-14,26H,11H2,1H3/b23-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.396 g/mol  logS: -6.16655  SlogP: 4.84437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394981  Sterimol/B1: 3.07399  Sterimol/B2: 3.58481  Sterimol/B3: 4.24722
  Sterimol/B4: 8.47315  Sterimol/L: 18.2032 
 
 Surface and Volume Properties
  Accessible surface: 649.909  Positive charged surface: 342.001  Negative charged surface: 307.908  Volume: 355
  Hydrophobic surface: 490.153  Hydrophilic surface: 159.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.