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PUBCHEM-ZINC00485065

 MMsINC code: MMs02691604
Type: Neutral
Formula: C16H15NO2
SMILES:   OC(=O)c1cc(\N=C\c2ccc(cc2)CC)ccc1
InChI:   InChI=1/C16H15NO2/c1-2-12-6-8-13(9-7-12)11-17-15-5-3-4-14(10-15)16(18)19/h3-11H,2H2,1H3,(H,18,19)/b17-11+

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Potential Energy
Epot(MMFF94)=48.9469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.301 g/mol  logS: -4.26816  SlogP: 3.69777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282367  Sterimol/B1: 2.38211  Sterimol/B2: 3.91158  Sterimol/B3: 4.25926
  Sterimol/B4: 4.39205  Sterimol/L: 17.5748 
 
 Surface and Volume Properties
  Accessible surface: 514.904  Positive charged surface: 306.61  Negative charged surface: 208.294  Volume: 256.75
  Hydrophobic surface: 377.908  Hydrophilic surface: 136.996
 
 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


MMs02691605
PUBCHEM-ZINC00485065