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CHEMDIV-ZINC00090927

 MMsINC code: MMs00831985
Type: Neutral
Formula: C15H16N2O2
SMILES:   Oc1ccc(cc1)-c1n[nH]c2c1C(=O)CC(C2)(C)C
InChI:   InChI=1/C15H16N2O2/c1-15(2)7-11-13(12(19)8-15)14(17-16-11)9-3-5-10(18)6-4-9/h3-6,18H,7-8H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=68.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -3.60998  SlogP: 2.93737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744417  Sterimol/B1: 2.01292  Sterimol/B2: 3.72479  Sterimol/B3: 4.74947
  Sterimol/B4: 4.79075  Sterimol/L: 14.5753 
 
 Surface and Volume Properties
  Accessible surface: 467.419  Positive charged surface: 297.309  Negative charged surface: 170.11  Volume: 247
  Hydrophobic surface: 292.34  Hydrophilic surface: 175.079
 
 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.