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ASINEX-ZINC00818043

 MMsINC code: MMs00179590
Type: Neutral
Formula: C19H19N3O2
SMILES:   Oc1cc(O)ccc1C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C
InChI:   InChI=1/C19H19N3O2/c1-10-6-11(2)18-15(7-10)16-8-12(3)21-22(16)19(20-18)14-5-4-13(23)9-17(14)24/h4-9,19-20,23-24H,1-3H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=138.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -3.92792  SlogP: 3.95446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.363397  Sterimol/B1: 3.24749  Sterimol/B2: 4.41283  Sterimol/B3: 5.59751
  Sterimol/B4: 8.21827  Sterimol/L: 12.2908 
 
 Surface and Volume Properties
  Accessible surface: 564.622  Positive charged surface: 353.297  Negative charged surface: 211.325  Volume: 311.125
  Hydrophobic surface: 435.226  Hydrophilic surface: 129.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.