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IBS-ZINC01879540

 MMsINC code: MMs01779613
Type: Neutral
Formula: C21H17FN4O5
SMILES:   Fc1ccc(N2C(=O)C3(N(CCc4c3[nH]c3c4cc(OC)cc3)C2=O)C)cc1[N+](=O
)[O-]
InChI:   InChI=1/C21H17FN4O5/c1-21-18-13(14-10-12(31-2)4-6-16(14)23-18)7-8-24(21)20(28)25(19(21)27)11-3-5-15(22)17(9-11)26(29)30/h3-6,9-10,23H,7-8H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.388 g/mol  logS: -5.60975  SlogP: 3.77537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995565  Sterimol/B1: 2.17211  Sterimol/B2: 3.73292  Sterimol/B3: 6.23393
  Sterimol/B4: 7.25199  Sterimol/L: 18.2576 
 
 Surface and Volume Properties
  Accessible surface: 623.297  Positive charged surface: 344.623  Negative charged surface: 273.006  Volume: 355.875
  Hydrophobic surface: 451.73  Hydrophilic surface: 171.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.