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PUBCHEM-ZINC03757506

 MMsINC code: MMs03072070
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(C)(C)C)-c1cc(ccc1)C
InChI:   InChI=1/C21H21NO2/c1-13-6-5-7-14(10-13)19-12-17(20(23)24)16-11-15(21(2,3)4)8-9-18(16)22-19/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)=101.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -6.8315  SlogP: 5.20592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277781  Sterimol/B1: 2.16971  Sterimol/B2: 3.53396  Sterimol/B3: 3.71236
  Sterimol/B4: 8.81979  Sterimol/L: 16.2456 
 
 Surface and Volume Properties
  Accessible surface: 578.868  Positive charged surface: 340.946  Negative charged surface: 227.752  Volume: 326.375
  Hydrophobic surface: 423.39  Hydrophilic surface: 155.478
 
 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


MMs03072071
PUBCHEM-ZINC03757506