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ASINEX-ZINC00792638

 MMsINC code: MMs00165403
Type: Neutral
Formula: C22H20N4O4
SMILES:   O=C(NC(C(=O)Nc1c(cccc1C)C)c1ccccc1[N+](=O)[O-])c1ncccc1
InChI:   InChI=1/C22H20N4O4/c1-14-8-7-9-15(2)19(14)24-22(28)20(16-10-3-4-12-18(16)26(29)30)25-21(27)17-11-5-6-13-23-17/h3-13,20H,1-2H3,(H,24,28)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -5.30129  SlogP: 3.81194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113651  Sterimol/B1: 2.51767  Sterimol/B2: 3.52122  Sterimol/B3: 5.02035
  Sterimol/B4: 9.80742  Sterimol/L: 16.5181 
 
 Surface and Volume Properties
  Accessible surface: 643.794  Positive charged surface: 346.657  Negative charged surface: 297.137  Volume: 373.875
  Hydrophobic surface: 528.437  Hydrophilic surface: 115.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.