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ASINEX-ZINC00818031

 MMsINC code: MMs00179578
Type: Neutral
Formula: C19H19N3O
SMILES:   Oc1ccc(cc1C1n2nc(cc2-c2cc(ccc2N1)C)C)C
InChI:   InChI=1/C19H19N3O/c1-11-4-6-16-14(8-11)17-10-13(3)21-22(17)19(20-16)15-9-12(2)5-7-18(15)23/h4-10,19-20,23H,1-3H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=101.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.381 g/mol  logS: -4.60332  SlogP: 4.24886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202887  Sterimol/B1: 2.73117  Sterimol/B2: 5.27338  Sterimol/B3: 6.52464
  Sterimol/B4: 6.53581  Sterimol/L: 13.3094 
 
 Surface and Volume Properties
  Accessible surface: 546.515  Positive charged surface: 339.329  Negative charged surface: 207.185  Volume: 306.375
  Hydrophobic surface: 475.639  Hydrophilic surface: 70.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.