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PUBCHEM-ZINC03757251

 MMsINC code: MMs03071808
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(C)C)-c1ccc(cc1C)C
InChI:   InChI=1/C21H21NO2/c1-12(2)15-6-8-19-17(10-15)18(21(23)24)11-20(22-19)16-7-5-13(3)9-14(16)4/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)=88.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -6.7902  SlogP: 5.34024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525534  Sterimol/B1: 3.28076  Sterimol/B2: 3.71465  Sterimol/B3: 4.0529
  Sterimol/B4: 6.92341  Sterimol/L: 17.2313 
 
 Surface and Volume Properties
  Accessible surface: 587.328  Positive charged surface: 355.752  Negative charged surface: 222.33  Volume: 326.375
  Hydrophobic surface: 448.654  Hydrophilic surface: 138.674
 
 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


MMs03071809
PUBCHEM-ZINC03757251