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ASINEX-ZINC00853047

 MMsINC code: MMs00193404
Type: Neutral
Formula: C24H16N2O4
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1cc([N+](=O)[O-])ccc
1
InChI:   InChI=1/C24H16N2O4/c27-23-21-19-15-8-1-2-9-16(15)20(18-11-4-3-10-17(18)19)22(21)24(28)25(23)13-6-5-7-14(12-13)26(29)30/h1-12,19-22H/t19-,20+,21-,22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.402 g/mol  logS: -5.97298  SlogP: 3.9914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189111  Sterimol/B1: 2.56555  Sterimol/B2: 3.35145  Sterimol/B3: 5.52661
  Sterimol/B4: 8.70547  Sterimol/L: 15.7168 
 
 Surface and Volume Properties
  Accessible surface: 610.607  Positive charged surface: 284.66  Negative charged surface: 325.947  Volume: 350.25
  Hydrophobic surface: 465.071  Hydrophilic surface: 145.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.