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CHEMBRIDGE-ZINC01109141

 MMsINC code: MMs00661173
Type: Tautomer
Formula: C26H22N4O7
SMILES:   o1c2c(cc1/C(/O)=C/1\C(N(CCCn3ccnc3)C(=O)C\1=O)c1ccc([N+](=O)
[O-])cc1)cccc2OC
InChI:   InChI=1/C26H22N4O7/c1-36-19-5-2-4-17-14-20(37-25(17)19)23(31)21-22(16-6-8-18(9-7-16)30(34)35)29(26(33)24(21)32)12-3-11-28-13-10-27-15-28/h2,4-10,13-15,22,31H,3,11-12H2,1H3/b23-21+/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.483 g/mol  logS: -6.7958  SlogP: 4.42  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145608  Sterimol/B1: 2.32057  Sterimol/B2: 3.84325  Sterimol/B3: 6.74374
  Sterimol/B4: 8.57276  Sterimol/L: 18.9825 
 
 Surface and Volume Properties
  Accessible surface: 747.755  Positive charged surface: 456.349  Negative charged surface: 286.788  Volume: 443.75
  Hydrophobic surface: 532.53  Hydrophilic surface: 215.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs00661170
CHEMBRIDGE-ZINC01109141