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ASINEX-ZINC04134898

 MMsINC code: MMs00309661
Type: Neutral
Formula: C24H16N2O4
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C24H16N2O4/c27-23-21-19-15-5-1-2-6-16(15)20(18-8-4-3-7-17(18)19)22(21)24(28)25(23)13-9-11-14(12-10-13)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)=174.41 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: 0.151719  Sterimol/B1: 2.39324  Sterimol/B2: 3.66098  Sterimol/B3: 4.52394
  Sterimol/B4: 8.79773  Sterimol/L: 15.9413 
 
 Surface and Volume Properties
  Accessible surface: 610.511  Positive charged surface: 285.665  Negative charged surface: 324.845  Volume: 351.125
  Hydrophobic surface: 466.013  Hydrophilic surface: 144.498
 
 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.