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PUBCHEM-ZINC03742466

 MMsINC code: MMs03067384
Type: Neutral
Formula: C20H21NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1ccc(cc1)CC)c(ccc2)CC
InChI:   InChI=1/C20H21NO2/c1-3-13-8-10-15(11-9-13)20-17(12-18(22)23)16-7-5-6-14(4-2)19(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)=55.7884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.393 g/mol  logS: -5.76566  SlogP: 4.58671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051062  Sterimol/B1: 2.3747  Sterimol/B2: 3.8106  Sterimol/B3: 4.12167
  Sterimol/B4: 7.91054  Sterimol/L: 15.7372 
 
 Surface and Volume Properties
  Accessible surface: 572.936  Positive charged surface: 351.145  Negative charged surface: 218.275  Volume: 314.625
  Hydrophobic surface: 432.889  Hydrophilic surface: 140.047
 
 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


MMs03067385
PUBCHEM-ZINC03742466