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PUBCHEM-ZINC03759818

 MMsINC code: MMs03072954
Type: Neutral
Formula: C20H21NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)CC)CC
InChI:   InChI=1/C20H21NO2/c1-3-13-5-8-15(9-6-13)20-17(12-19(22)23)16-11-14(4-2)7-10-18(16)21-20/h5-11,21H,3-4,12H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.393 g/mol  logS: -6.07911  SlogP: 4.58671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406419  Sterimol/B1: 2.33701  Sterimol/B2: 4.16398  Sterimol/B3: 4.3861
  Sterimol/B4: 6.33001  Sterimol/L: 17.892 
 
 Surface and Volume Properties
  Accessible surface: 581.39  Positive charged surface: 359.476  Negative charged surface: 218.589  Volume: 314.75
  Hydrophobic surface: 432.193  Hydrophilic surface: 149.197
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03072955
PUBCHEM-ZINC03759818