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PUBCHEM-ZINC00734498

 MMsINC code: MMs02734177
Type: Neutral
Formula: C28H26FN5O3
SMILES:   Fc1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1ccc([N+](=O)[O-])cc1)-c
1cc(ccc1C)C
InChI:   InChI=1/C28H26FN5O3/c1-19-7-8-20(2)26(17-19)33-27(18-24(30-33)21-9-11-22(12-10-21)34(36)37)28(35)32-15-13-31(14-16-32)25-6-4-3-5-23(25)29/h3-12,17-18H,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=244.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.546 g/mol  logS: -7.71722  SlogP: 5.16584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14115  Sterimol/B1: 2.29204  Sterimol/B2: 2.79695  Sterimol/B3: 6.54628
  Sterimol/B4: 14.613  Sterimol/L: 17.7901 
 
 Surface and Volume Properties
  Accessible surface: 789.213  Positive charged surface: 433.987  Negative charged surface: 355.226  Volume: 462
  Hydrophobic surface: 665.975  Hydrophilic surface: 123.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.