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CHEMDIV-ZINC02929734

 MMsINC code: MMs00893480
Type: Neutral
Formula: C22H28N2O2
SMILES:   O=C(C)c1cc(n(CC(=O)NC2CCCCCC2)c1C)-c1ccccc1
InChI:   InChI=1/C22H28N2O2/c1-16-20(17(2)25)14-21(18-10-6-5-7-11-18)24(16)15-22(26)23-19-12-8-3-4-9-13-19/h5-7,10-11,14,19H,3-4,8-9,12-13,15H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.90188  SlogP: 4.77152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110083  Sterimol/B1: 2.52828  Sterimol/B2: 2.78102  Sterimol/B3: 5.35079
  Sterimol/B4: 10.1987  Sterimol/L: 16.1817 
 
 Surface and Volume Properties
  Accessible surface: 621.235  Positive charged surface: 402.939  Negative charged surface: 218.296  Volume: 364.625
  Hydrophobic surface: 552.353  Hydrophilic surface: 68.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.