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PUBCHEM-ZINC03756819

 MMsINC code: MMs03071428
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2C(C)C)-c1cc(C)c(cc1)C
InChI:   InChI=1/C21H21NO2/c1-12(2)16-6-5-7-17-18(21(23)24)11-19(22-20(16)17)15-9-8-13(3)14(4)10-15/h5-12H,1-4H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -6.47675  SlogP: 5.34024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398074  Sterimol/B1: 3.62264  Sterimol/B2: 3.6248  Sterimol/B3: 5.37863
  Sterimol/B4: 7.44134  Sterimol/L: 15.1447 
 
 Surface and Volume Properties
  Accessible surface: 576.234  Positive charged surface: 335.485  Negative charged surface: 230.708  Volume: 324.5
  Hydrophobic surface: 433.647  Hydrophilic surface: 142.587
 
 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


MMs03071429
PUBCHEM-ZINC03756819