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CHEMBLOCK-ZINC04751424

 MMsINC code: MMs00576688
Type: Neutral
Formula: C23H19N3O5
SMILES:   o1cccc1C(=O)N1CCc2c([nH]c3c2cc(OC)cc3)C1c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C23H19N3O5/c1-30-16-8-9-19-18(13-16)17-10-11-25(23(27)20-3-2-12-31-20)22(21(17)24-19)14-4-6-15(7-5-14)26(28)29/h2-9,12-13,22,24H,10-11H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.421 g/mol  logS: -6.17969  SlogP: 4.56107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177666  Sterimol/B1: 4.27622  Sterimol/B2: 5.07636  Sterimol/B3: 5.55102
  Sterimol/B4: 7.62702  Sterimol/L: 16.4186 
 
 Surface and Volume Properties
  Accessible surface: 657.638  Positive charged surface: 360.121  Negative charged surface: 292.11  Volume: 374.375
  Hydrophobic surface: 508.305  Hydrophilic surface: 149.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.