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ENAMINE-ZINC00118842

 MMsINC code: MMs01224455
Type: Neutral
Formula: C19H17NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1cc(C)c(C)c(c1)C
InChI:   InChI=1/C19H17NO2/c1-11-8-14(9-12(2)13(11)3)18-10-16(19(21)22)15-6-4-5-7-17(15)20-18/h4-10H,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -5.75976  SlogP: 4.52526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00879781  Sterimol/B1: 2.22492  Sterimol/B2: 2.49116  Sterimol/B3: 2.51074
  Sterimol/B4: 8.52937  Sterimol/L: 15.0739 
 
 Surface and Volume Properties
  Accessible surface: 532.281  Positive charged surface: 297.421  Negative charged surface: 223.957  Volume: 291.5
  Hydrophobic surface: 424.412  Hydrophilic surface: 107.869
 
 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


MMs01224456
ENAMINE-ZINC00118842