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ASINEX-ZINC04909065

 MMsINC code: MMs00402855
Type: Neutral
Formula: C16H22N4O5
SMILES:   O(CC(=O)NC1CCN(CC1)CC(=O)Nc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C16H22N4O5/c1-25-11-16(22)18-13-6-8-19(9-7-13)10-15(21)17-12-2-4-14(5-3-12)20(23)24/h2-5,13H,6-11H2,1H3,(H,17,21)(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.375 g/mol  logS: -3.14268  SlogP: 0.7603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352199  Sterimol/B1: 2.80374  Sterimol/B2: 3.10951  Sterimol/B3: 3.86297
  Sterimol/B4: 7.10887  Sterimol/L: 20.5544 
 
 Surface and Volume Properties
  Accessible surface: 627.087  Positive charged surface: 428.4  Negative charged surface: 198.687  Volume: 321.75
  Hydrophobic surface: 450.596  Hydrophilic surface: 176.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs00402856
ASINEX-ZINC04909065