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ASINEX-ZINC05003020

 MMsINC code: MMs00432481
Type: Neutral
Formula: C19H30N2O7
SMILES:   O1CCN(CCOCCOCCOCCOCC1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H30N2O7/c22-21(23)19-3-1-18(2-4-19)17-20-5-7-24-9-11-26-13-15-28-16-14-27-12-10-25-8-6-20/h1-4H,5-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.456 g/mol  logS: -2.9086  SlogP: 1.7598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146796  Sterimol/B1: 3.59274  Sterimol/B2: 4.85599  Sterimol/B3: 5.46418
  Sterimol/B4: 7.07022  Sterimol/L: 16.0765 
 
 Surface and Volume Properties
  Accessible surface: 664.785  Positive charged surface: 514.681  Negative charged surface: 150.104  Volume: 380.375
  Hydrophobic surface: 551.751  Hydrophilic surface: 113.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs00432482
ASINEX-ZINC05003020