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ENAMINE-ZINC06789370

 MMsINC code: MMs01698805
Type: Neutral
Formula: C17H24N2O2
SMILES:   o1nc(cc1C(=O)NC(C)C12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C17H24N2O2/c1-10-3-15(21-19-10)16(20)18-11(2)17-7-12-4-13(8-17)6-14(5-12)9-17/h3,11-14H,4-9H2,1-2H3,(H,18,20)/t11-,12-,13+,14-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=63.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -4.6886  SlogP: 3.31772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989124  Sterimol/B1: 3.31728  Sterimol/B2: 3.84754  Sterimol/B3: 3.93967
  Sterimol/B4: 5.56518  Sterimol/L: 15.3273 
 
 Surface and Volume Properties
  Accessible surface: 515.633  Positive charged surface: 353.082  Negative charged surface: 162.55  Volume: 287.25
  Hydrophobic surface: 438.906  Hydrophilic surface: 76.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.