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KEYORGANICS-ZINC01395263

 MMsINC code: MMs02102643
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(Cc1cc(ccc1)C)c1ccccc1C(=O)c1cn(nc1)C(C)(C)C
InChI:   InChI=1/C22H24N2O2/c1-16-8-7-9-17(12-16)15-26-20-11-6-5-10-19(20)21(25)18-13-23-24(14-18)22(2,3)4/h5-14H,15H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -5.06157  SlogP: 5.33442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143951  Sterimol/B1: 2.57156  Sterimol/B2: 2.77315  Sterimol/B3: 5.49073
  Sterimol/B4: 11.4099  Sterimol/L: 14.5227 
 
 Surface and Volume Properties
  Accessible surface: 648.968  Positive charged surface: 396.59  Negative charged surface: 252.378  Volume: 360.625
  Hydrophobic surface: 540.608  Hydrophilic surface: 108.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.