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NCID-ZINC05028443

 MMsINC code: MMs02429644
Type: Neutral
Formula: C22H24N4O8
SMILES:   O(C(=O)CNC(=O)C(NC(=O)C(N)CC(OC)=O)Cc1ccccc1)c1ccc([N+](=O)[
O-])cc1
InChI:   InChI=1/C22H24N4O8/c1-33-19(27)12-17(23)21(29)25-18(11-14-5-3-2-4-6-14)22(30)24-13-20(28)34-16-9-7-15(8-10-16)26(31)32/h2-10,17-18H,11-13,23H2,1H3,(H,24,30)(H,25,29)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.454 g/mol  logS: -4.67723  SlogP: 0.23427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0368117  Sterimol/B1: 2.42612  Sterimol/B2: 3.55101  Sterimol/B3: 4.024
  Sterimol/B4: 10.6698  Sterimol/L: 22.6661 
 
 Surface and Volume Properties
  Accessible surface: 767.168  Positive charged surface: 451.339  Negative charged surface: 315.829  Volume: 420.375
  Hydrophobic surface: 513.795  Hydrophilic surface: 253.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.