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PUBCHEM-ZINC03742613

 MMsINC code: MMs03067505
Type: Neutral
Formula: C23H21NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1c3c(ccc1)cccc3)c(ccc2)C(C)C
InChI:   InChI=1/C23H21NO2/c1-14(2)16-10-6-12-19-20(13-21(25)26)23(24-22(16)19)18-11-5-8-15-7-3-4-9-17(15)18/h3-12,14,24H,13H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.426 g/mol  logS: -7.16962  SlogP: 5.73857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191031  Sterimol/B1: 3.07761  Sterimol/B2: 3.64413  Sterimol/B3: 6.2303
  Sterimol/B4: 7.36321  Sterimol/L: 14.5373 
 
 Surface and Volume Properties
  Accessible surface: 605.219  Positive charged surface: 354.518  Negative charged surface: 239.572  Volume: 342.375
  Hydrophobic surface: 465.878  Hydrophilic surface: 139.341
 
 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


MMs03067506
PUBCHEM-ZINC03742613