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PUBCHEM-ZINC06885661

 MMsINC code: MMs03890043
Type: Neutral
Formula: C22H26N2O3
SMILES:   OCC(NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)N1CCCCCC1
InChI:   InChI=1/C22H26N2O3/c25-16-20(22(27)24-14-6-1-2-7-15-24)23-21(26)19-12-10-18(11-13-19)17-8-4-3-5-9-17/h3-5,8-13,20,25H,1-2,6-7,14-16H2,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.77735  SlogP: 2.8469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665215  Sterimol/B1: 3.64207  Sterimol/B2: 4.24657  Sterimol/B3: 4.98198
  Sterimol/B4: 5.52382  Sterimol/L: 19.362 
 
 Surface and Volume Properties
  Accessible surface: 644.838  Positive charged surface: 399.716  Negative charged surface: 235.23  Volume: 365.75
  Hydrophobic surface: 545.868  Hydrophilic surface: 98.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.