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NCID-ZINC01759721

 MMsINC code: MMs02366642
Type: Neutral
Formula: C17H21N3O4
SMILES:   O(C)c1ccc(OC)cc1NC(Nc1cc(OC)ccc1OC)=N
InChI:   InChI=1/C17H21N3O4/c1-21-11-5-7-15(23-3)13(9-11)19-17(18)20-14-10-12(22-2)6-8-16(14)24-4/h5-10H,1-4H3,(H3,18,19,20)

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Potential Energy
Epot(MMFF94)=115.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -3.65433  SlogP: 3.17977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103268  Sterimol/B1: 2.51724  Sterimol/B2: 3.54344  Sterimol/B3: 4.95483
  Sterimol/B4: 8.96215  Sterimol/L: 15.7584 
 
 Surface and Volume Properties
  Accessible surface: 609.712  Positive charged surface: 494.596  Negative charged surface: 115.117  Volume: 316.375
  Hydrophobic surface: 517.22  Hydrophilic surface: 92.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.