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ANALYTICONDISCOVERY-ZINC04259467

 MMsINC code: MMs00033922
Type: Neutral
Formula: C22H22N4O5
SMILES:   O1C2C(OCC2OCc2ccccc2)C(n2nnnc2-c2cc3OCCOc3cc2)C1
InChI:   InChI=1/C22H22N4O5/c1-2-4-14(5-3-1)11-29-19-13-31-20-16(12-30-21(19)20)26-22(23-24-25-26)15-6-7-17-18(10-15)28-9-8-27-17/h1-7,10,16,19-21H,8-9,11-13H2/t16-,19+,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=139.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.441 g/mol  logS: -4.65823  SlogP: 2.3973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985791  Sterimol/B1: 2.25175  Sterimol/B2: 3.99053  Sterimol/B3: 6.2882
  Sterimol/B4: 8.57924  Sterimol/L: 16.9394 
 
 Surface and Volume Properties
  Accessible surface: 688.071  Positive charged surface: 454.492  Negative charged surface: 199.655  Volume: 383
  Hydrophobic surface: 610.555  Hydrophilic surface: 77.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.