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ASINEX-ZINC04959824

 MMsINC code: MMs00413774
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1ccc(cc1N=Nc1ccc(cc1)C)C
InChI:   InChI=1/C20H25N3O4/c1-11-4-7-14(8-5-11)22-23-16-10-12(2)6-9-15(16)21-20-19(26)18(25)17(24)13(3)27-20/h4-10,13,17-21,24-26H,1-3H3/b23-22-/t13-,17+,18+,19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=194.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.91378  SlogP: 2.95824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147643  Sterimol/B1: 2.9214  Sterimol/B2: 2.9246  Sterimol/B3: 5.7199
  Sterimol/B4: 7.44729  Sterimol/L: 15.4015 
 
 Surface and Volume Properties
  Accessible surface: 610.933  Positive charged surface: 382.412  Negative charged surface: 228.521  Volume: 352.125
  Hydrophobic surface: 459.807  Hydrophilic surface: 151.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.