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IBS-ZINC02404988

 MMsINC code: MMs01853202
Type: Neutral
Formula: C24H20N4O6
SMILES:   O(c1cnc(nc1-c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1O)N)c1ccccc1OC
InChI:   InChI=1/C24H20N4O6/c1-32-20-4-2-3-5-21(20)34-22-13-26-24(25)27-23(22)18-11-10-17(12-19(18)29)33-14-15-6-8-16(9-7-15)28(30)31/h2-13,29H,14H2,1H3,(H2,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.446 g/mol  logS: -7.08519  SlogP: 4.9859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798137  Sterimol/B1: 2.41931  Sterimol/B2: 3.16802  Sterimol/B3: 7.35621
  Sterimol/B4: 8.97826  Sterimol/L: 19.8894 
 
 Surface and Volume Properties
  Accessible surface: 747.773  Positive charged surface: 445.577  Negative charged surface: 298.927  Volume: 410
  Hydrophobic surface: 512.201  Hydrophilic surface: 235.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.