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ASINEX-ZINC00265126

 MMsINC code: MMs00102764
Type: Neutral
Formula: C20H22N2O
SMILES:   Oc1ccc(cc1-c1n[nH]c(c1)-c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C20H22N2O/c1-13-5-10-19(23)16(11-13)18-12-17(21-22-18)14-6-8-15(9-7-14)20(2,3)4/h5-12,23H,1-4H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=96.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -6.74283  SlogP: 5.05522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208854  Sterimol/B1: 3.22814  Sterimol/B2: 3.61703  Sterimol/B3: 3.63021
  Sterimol/B4: 5.58834  Sterimol/L: 18.3404 
 
 Surface and Volume Properties
  Accessible surface: 577.903  Positive charged surface: 345.575  Negative charged surface: 232.328  Volume: 319.625
  Hydrophobic surface: 431.921  Hydrophilic surface: 145.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.