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ENAMINE-ZINC06930622

 MMsINC code: MMs01712632
Type: Neutral
Formula: C17H22N2O2
SMILES:   OC(C)c1c(C)c([nH]c1C)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C17H22N2O2/c1-10-5-7-14(8-6-10)9-18-17(21)16-11(2)15(13(4)20)12(3)19-16/h5-8,13,19-20H,9H2,1-4H3,(H,18,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=34.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -2.94106  SlogP: 3.28516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051805  Sterimol/B1: 3.30315  Sterimol/B2: 3.59533  Sterimol/B3: 3.66591
  Sterimol/B4: 5.99562  Sterimol/L: 17.4643 
 
 Surface and Volume Properties
  Accessible surface: 572.838  Positive charged surface: 365.368  Negative charged surface: 207.47  Volume: 294.375
  Hydrophobic surface: 436.746  Hydrophilic surface: 136.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.