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PUBCHEM-ZINC06185101

 MMsINC code: MMs03586111
Type: Neutral
Formula: C17H25N3O6
SMILES:   O1CCOCCOc2cc(ccc2OCCOCC1)/C(=N/NC(=O)N)/C
InChI:   InChI=1/C17H25N3O6/c1-13(19-20-17(18)21)14-2-3-15-16(12-14)26-11-9-24-7-5-22-4-6-23-8-10-25-15/h2-3,12H,4-11H2,1H3,(H3,18,20,21)/b19-13-

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Potential Energy
Epot(MMFF94)=137.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.402 g/mol  logS: -2.70114  SlogP: 0.8999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617049  Sterimol/B1: 2.20301  Sterimol/B2: 3.24499  Sterimol/B3: 5.6771
  Sterimol/B4: 7.59604  Sterimol/L: 17.7559 
 
 Surface and Volume Properties
  Accessible surface: 622.333  Positive charged surface: 489.17  Negative charged surface: 133.163  Volume: 343.75
  Hydrophobic surface: 460.399  Hydrophilic surface: 161.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: no related molecules available.