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PUBCHEM-ZINC03746174

 MMsINC code: MMs03068267
Type: Neutral
Formula: C22H25NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1ccc(cc1C)C)C(C)(C)C
InChI:   InChI=1/C22H25NO2/c1-13-6-8-16(14(2)10-13)21-18(12-20(24)25)17-11-15(22(3,4)5)7-9-19(17)23-21/h6-11,23H,12H2,1-5H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -7.06825  SlogP: 5.37631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946628  Sterimol/B1: 3.68016  Sterimol/B2: 4.5029  Sterimol/B3: 4.72254
  Sterimol/B4: 5.80607  Sterimol/L: 17.2048 
 
 Surface and Volume Properties
  Accessible surface: 611.199  Positive charged surface: 385.088  Negative charged surface: 223.275  Volume: 345.875
  Hydrophobic surface: 452.783  Hydrophilic surface: 158.416
 
 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


MMs03068268
PUBCHEM-ZINC03746174