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CHEMBRIDGE-ZINC04810723

 MMsINC code: MMs00789273
Type: Neutral
Formula: C18H18N2O
SMILES:   o1nc(nc1-c1ccccc1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H18N2O/c1-18(2,3)15-11-9-13(10-12-15)16-19-17(21-20-16)14-7-5-4-6-8-14/h4-12H,1-3H3

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Potential Energy
Epot(MMFF94)=92.6563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.355 g/mol  logS: -8.05715  SlogP: 4.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240193  Sterimol/B1: 2.37554  Sterimol/B2: 3.80041  Sterimol/B3: 4.60435
  Sterimol/B4: 4.87369  Sterimol/L: 17.4114 
 
 Surface and Volume Properties
  Accessible surface: 535.846  Positive charged surface: 304.064  Negative charged surface: 231.781  Volume: 286.5
  Hydrophobic surface: 434.983  Hydrophilic surface: 100.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.