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PUBCHEM-ZINC04521718

 MMsINC code: MMs03127898
Type: Neutral
Formula: C19H31N3O6
SMILES:   O1CCN(CCOCCOCCNCCOCC1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H31N3O6/c23-22(24)19-3-1-18(2-4-19)17-21-7-11-27-15-13-25-9-5-20-6-10-26-14-16-28-12-8-21/h1-4,20H,5-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=323.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.472 g/mol  logS: -2.5329  SlogP: 1.3328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182231  Sterimol/B1: 4.11396  Sterimol/B2: 4.5725  Sterimol/B3: 4.92489
  Sterimol/B4: 6.84639  Sterimol/L: 16.2016 
 
 Surface and Volume Properties
  Accessible surface: 633.523  Positive charged surface: 486.576  Negative charged surface: 146.948  Volume: 379.625
  Hydrophobic surface: 518.882  Hydrophilic surface: 114.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03127899
PUBCHEM-ZINC04521718