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PUBCHEM-ZINC00477178

MMsINC code: MMs02688493

Type: Neutral
Formula: C22H22N2O2
SMILES:   O1CCCC1C(NC(=O)c1cc(nc2c1cccc2)-c1ccccc1)C
InChI:   InChI=1/C22H22N2O2/c1-15(21-12-7-13-26-21)23-22(25)18-14-20(16-8-3-2-4-9-16)24-19-11-6-5-10-17(18)19/h2-6,8-11,14-15,21H,7,12-13H2,1H3,(H,23,25)/t15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.43 g/mol  logS: -5.53696  SlogP: 4.1991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677467  Sterimol/B1: 2.21285  Sterimol/B2: 4.92608  Sterimol/B3: 5.37294
  Sterimol/B4: 9.24127  Sterimol/L: 13.7608 
 
 Surface and Volume Properties
  Accessible surface: 611.281  Positive charged surface: 369.552  Negative charged surface: 231.473  Volume: 344.375
  Hydrophobic surface: 543.71  Hydrophilic surface: 67.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.