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PUBCHEM-ZINC02609087

 MMsINC code: MMs02906336
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1cc(ccc1OCCCC)CCC(=O)Nc1ccccc1C(=O)N
InChI:   InChI=1/C22H28N2O4/c1-3-5-14-28-19-12-10-16(15-20(19)27-4-2)11-13-21(25)24-18-9-7-6-8-17(18)22(23)26/h6-10,12,15H,3-5,11,13-14H2,1-2H3,(H2,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -5.02255  SlogP: 3.93437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448441  Sterimol/B1: 2.70206  Sterimol/B2: 3.65656  Sterimol/B3: 4.06747
  Sterimol/B4: 9.23271  Sterimol/L: 21.595 
 
 Surface and Volume Properties
  Accessible surface: 735.787  Positive charged surface: 508.423  Negative charged surface: 227.364  Volume: 387
  Hydrophobic surface: 553.125  Hydrophilic surface: 182.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.