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MAYBRIDGE-ZINC00149714

 MMsINC code: MMs02141422
Type: Neutral
Formula: C14H16N2O
SMILES:   O1c2c(cc(cc2)-c2n[nH]cc2)CCC1(C)C
InChI:   InChI=1/C14H16N2O/c1-14(2)7-5-11-9-10(3-4-13(11)17-14)12-6-8-15-16-12/h3-4,6,8-9H,5,7H2,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=57.0389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.295 g/mol  logS: -3.30654  SlogP: 3.18027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054757  Sterimol/B1: 2.87158  Sterimol/B2: 3.68671  Sterimol/B3: 3.9414
  Sterimol/B4: 4.57832  Sterimol/L: 14.7406 
 
 Surface and Volume Properties
  Accessible surface: 455.661  Positive charged surface: 284.913  Negative charged surface: 170.748  Volume: 231.125
  Hydrophobic surface: 318.687  Hydrophilic surface: 136.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.