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PUBCHEM-ZINC06077972

 MMsINC code: MMs03530783
Type: Neutral
Formula: C23H25N5O5
SMILES:   O(C)c1ccccc1Nc1nc(nc(C)c1[N+](=O)[O-])Nc1ccc(cc1)C(OCCCC)=O
InChI:   InChI=1/C23H25N5O5/c1-4-5-14-33-22(29)16-10-12-17(13-11-16)25-23-24-15(2)20(28(30)31)21(27-23)26-18-8-6-7-9-19(18)32-3/h6-13H,4-5,14H2,1-3H3,(H2,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.483 g/mol  logS: -7.02131  SlogP: 5.14592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178046  Sterimol/B1: 2.89097  Sterimol/B2: 4.46856  Sterimol/B3: 4.50821
  Sterimol/B4: 6.64606  Sterimol/L: 23.3576 
 
 Surface and Volume Properties
  Accessible surface: 772.507  Positive charged surface: 496.922  Negative charged surface: 275.584  Volume: 419
  Hydrophobic surface: 585.659  Hydrophilic surface: 186.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.