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NCID-ZINC05544852

 MMsINC code: MMs02473421
Type: Neutral
Formula: C20H26N2O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(=O)\C=C\c1n[nH]cc1)C(C)(C)C
InChI:   InChI=1/C20H26N2O2/c1-19(2,3)15-11-13(12-16(18(15)24)20(4,5)6)17(23)8-7-14-9-10-21-22-14/h7-12,24H,1-6H3,(H,21,22)/b8-7+

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Potential Energy
Epot(MMFF94)=112.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -5.60278  SlogP: 4.6064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0588133  Sterimol/B1: 2.01495  Sterimol/B2: 3.61282  Sterimol/B3: 3.64574
  Sterimol/B4: 8.9188  Sterimol/L: 16.6681 
 
 Surface and Volume Properties
  Accessible surface: 603.826  Positive charged surface: 365.344  Negative charged surface: 238.483  Volume: 337.875
  Hydrophobic surface: 365.132  Hydrophilic surface: 238.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.