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PUBCHEM-ZINC03746152

 MMsINC code: MMs03068250
Type: Neutral
Formula: C22H25NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)CC)C(C)(C)C
InChI:   InChI=1/C22H25NO2/c1-5-14-6-8-15(9-7-14)21-18(13-20(24)25)17-12-16(22(2,3)4)10-11-19(17)23-21/h6-12,23H,5,13H2,1-4H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -7.10955  SlogP: 5.32184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438616  Sterimol/B1: 2.62731  Sterimol/B2: 4.26436  Sterimol/B3: 4.40226
  Sterimol/B4: 6.41515  Sterimol/L: 18.4327 
 
 Surface and Volume Properties
  Accessible surface: 617.67  Positive charged surface: 385.305  Negative charged surface: 228.954  Volume: 349
  Hydrophobic surface: 437.675  Hydrophilic surface: 179.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03068251
PUBCHEM-ZINC03746152