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PUBCHEM-ZINC05538650

 MMsINC code: MMs03301752
Type: Neutral
Formula: C22H17NO2
SMILES:   OC(=O)c1c(cc(nc1C)C)-c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C22H17NO2/c1-13-11-20(21(22(24)25)14(2)23-13)19-12-15-7-3-4-8-16(15)17-9-5-6-10-18(17)19/h3-12H,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.383 g/mol  logS: -6.90506  SlogP: 5.37004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158871  Sterimol/B1: 2.37503  Sterimol/B2: 2.44848  Sterimol/B3: 6.27421
  Sterimol/B4: 8.00908  Sterimol/L: 14.4589 
 
 Surface and Volume Properties
  Accessible surface: 555.271  Positive charged surface: 307.999  Negative charged surface: 228.056  Volume: 320.625
  Hydrophobic surface: 483.73  Hydrophilic surface: 71.541
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03301753
PUBCHEM-ZINC05538650