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PUBCHEM-ZINC03746000

 MMsINC code: MMs03068145
Type: Neutral
Formula: C22H25NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1ccc(cc1C)C)CCCC
InChI:   InChI=1/C22H25NO2/c1-4-5-6-16-8-10-20-18(12-16)19(13-21(24)25)22(23-20)17-9-7-14(2)11-15(17)3/h7-12,23H,4-6,13H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -7.06825  SlogP: 5.42138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781727  Sterimol/B1: 3.19006  Sterimol/B2: 4.59321  Sterimol/B3: 5.28357
  Sterimol/B4: 6.27034  Sterimol/L: 18.902 
 
 Surface and Volume Properties
  Accessible surface: 639.217  Positive charged surface: 410.656  Negative charged surface: 226.123  Volume: 350.75
  Hydrophobic surface: 508.997  Hydrophilic surface: 130.22
 
 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


MMs03068146
PUBCHEM-ZINC03746000