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ASINEX-ZINC00053784

 MMsINC code: MMs00065943
Type: Neutral
Formula: C19H20N4O2
SMILES:   O(c1ccccc1)c1nc(nc(Oc2ccccc2)n1)N(CC)CC
InChI:   InChI=1/C19H20N4O2/c1-3-23(4-2)17-20-18(24-15-11-7-5-8-12-15)22-19(21-17)25-16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=73.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -6.40267  SlogP: 4.3024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502795  Sterimol/B1: 2.0683  Sterimol/B2: 2.55565  Sterimol/B3: 4.53358
  Sterimol/B4: 11.1851  Sterimol/L: 15.0218 
 
 Surface and Volume Properties
  Accessible surface: 591.606  Positive charged surface: 371.838  Negative charged surface: 219.768  Volume: 328.75
  Hydrophobic surface: 499.176  Hydrophilic surface: 92.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.