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IFLAB-ZINC04108195

 MMsINC code: MMs02017141
Type: Neutral
Formula: C22H24N2O3
SMILES:   O1c2c(-c3nc(NC(=O)CCC4CCCCC4)cc(c3C1=O)C)cccc2
InChI:   InChI=1/C22H24N2O3/c1-14-13-18(23-19(25)12-11-15-7-3-2-4-8-15)24-21-16-9-5-6-10-17(16)27-22(26)20(14)21/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -7.5879  SlogP: 4.88862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233454  Sterimol/B1: 2.34414  Sterimol/B2: 3.02781  Sterimol/B3: 3.09898
  Sterimol/B4: 9.93686  Sterimol/L: 17.9193 
 
 Surface and Volume Properties
  Accessible surface: 636.065  Positive charged surface: 427.7  Negative charged surface: 203.378  Volume: 355.25
  Hydrophobic surface: 527.311  Hydrophilic surface: 108.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.