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PUBCHEM-ZINC03757324

MMsINC code: MMs03071884

Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(CC)C)-c1ccccc1C
InChI:   InChI=1/C21H21NO2/c1-4-13(2)15-9-10-19-17(11-15)18(21(23)24)12-20(22-19)16-8-6-5-7-14(16)3/h5-13H,4H2,1-3H3,(H,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.6118 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: 0.0591246  Sterimol/B1: 2.43031  Sterimol/B2: 4.30209  Sterimol/B3: 4.74358
  Sterimol/B4: 6.35847  Sterimol/L: 17.2483 
 
 Surface and Volume Properties
  Accessible surface: 584.949  Positive charged surface: 352.214  Negative charged surface: 223.436  Volume: 324.75
  Hydrophobic surface: 441.455  Hydrophilic surface: 143.494
 
 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


MMs03071885
PUBCHEM-ZINC03757324