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PUBCHEM-ZINC03759996

 MMsINC code: MMs03073047
Type: Neutral
Formula: C22H25NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)C(C)C)C(C)C
InChI:   InChI=1/C22H25NO2/c1-13(2)15-5-7-16(8-6-15)22-19(12-21(24)25)18-11-17(14(3)4)9-10-20(18)23-22/h5-11,13-14,23H,12H2,1-4H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -7.10955  SlogP: 5.70877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463941  Sterimol/B1: 2.09175  Sterimol/B2: 4.15101  Sterimol/B3: 4.90092
  Sterimol/B4: 6.24292  Sterimol/L: 18.0744 
 
 Surface and Volume Properties
  Accessible surface: 621.191  Positive charged surface: 396.093  Negative charged surface: 221.634  Volume: 350.125
  Hydrophobic surface: 438.594  Hydrophilic surface: 182.597
 
 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


MMs03073048
PUBCHEM-ZINC03759996