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CHEMSTAR-ZINC03197029

 MMsINC code: MMs01085424
Type: Neutral
Formula: C22H14N2O5
SMILES:   O=C1N(c2ccccc2C)C(=O)c2c1cc(cc2)C(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C22H14N2O5/c1-13-5-2-3-8-19(13)23-21(26)17-10-9-15(12-18(17)22(23)27)20(25)14-6-4-7-16(11-14)24(28)29/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.363 g/mol  logS: -6.7821  SlogP: 3.93482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685694  Sterimol/B1: 2.31505  Sterimol/B2: 4.77415  Sterimol/B3: 5.77967
  Sterimol/B4: 6.51962  Sterimol/L: 17.4014 
 
 Surface and Volume Properties
  Accessible surface: 605.044  Positive charged surface: 269.681  Negative charged surface: 335.363  Volume: 341.375
  Hydrophobic surface: 433.157  Hydrophilic surface: 171.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.