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PUBCHEM-ZINC03748349

 MMsINC code: MMs03068835
Type: Neutral
Formula: C15H18N2O2
SMILES:   OC(=O)c1[nH]nc(c1)-c1ccc(cc1)C(CC)(C)C
InChI:   InChI=1/C15H18N2O2/c1-4-15(2,3)11-7-5-10(6-8-11)12-9-13(14(18)19)17-16-12/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=56.0384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -4.87322  SlogP: 3.4625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369867  Sterimol/B1: 2.52594  Sterimol/B2: 3.62172  Sterimol/B3: 3.62659
  Sterimol/B4: 5.30364  Sterimol/L: 16.4114 
 
 Surface and Volume Properties
  Accessible surface: 497.463  Positive charged surface: 293.813  Negative charged surface: 203.65  Volume: 256.375
  Hydrophobic surface: 275.332  Hydrophilic surface: 222.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03068836
PUBCHEM-ZINC03748349