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CHEMDIV-ZINC00216545

 MMsINC code: MMs00841954
Type: Neutral
Formula: C19H17NO2
SMILES:   OC(=O)c1c2c(nc(-c3ccc(cc3)C)c1CC)cccc2
InChI:   InChI=1/C19H17NO2/c1-3-14-17(19(21)22)15-6-4-5-7-16(15)20-18(14)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -5.48761  SlogP: 4.47079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686104  Sterimol/B1: 2.07057  Sterimol/B2: 2.54498  Sterimol/B3: 4.49854
  Sterimol/B4: 7.69043  Sterimol/L: 15.0927 
 
 Surface and Volume Properties
  Accessible surface: 527.899  Positive charged surface: 296.433  Negative charged surface: 224.928  Volume: 288.5
  Hydrophobic surface: 414.261  Hydrophilic surface: 113.638
 
 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


MMs00841955
CHEMDIV-ZINC00216545