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PUBCHEM-ZINC03757327

 MMsINC code: MMs03071890
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(CC)C)-c1cc(ccc1)C
InChI:   InChI=1/C21H21NO2/c1-4-14(3)15-8-9-19-17(11-15)18(21(23)24)12-20(22-19)16-7-5-6-13(2)10-16/h5-12,14H,4H2,1-3H3,(H,23,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -6.8315  SlogP: 5.42192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302522  Sterimol/B1: 2.37842  Sterimol/B2: 4.1737  Sterimol/B3: 4.86808
  Sterimol/B4: 7.14604  Sterimol/L: 17.236 
 
 Surface and Volume Properties
  Accessible surface: 595.512  Positive charged surface: 355.468  Negative charged surface: 228.939  Volume: 324.25
  Hydrophobic surface: 444.483  Hydrophilic surface: 151.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03071891
PUBCHEM-ZINC03757327