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PUBCHEM-ZINC05527838

 MMsINC code: MMs03298445
Type: Neutral
Formula: C22H40N2O4
SMILES:   O(C(CN1CCCCC1)C)C(=O)CCCCC(OC(CN1CCCCC1)C)=O
InChI:   InChI=1/C22H40N2O4/c1-19(17-23-13-7-3-8-14-23)27-21(25)11-5-6-12-22(26)28-20(2)18-24-15-9-4-10-16-24/h19-20H,3-18H2,1-2H3/t19-,20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.572 g/mol  logS: -2.53276  SlogP: 3.382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323208  Sterimol/B1: 1.969  Sterimol/B2: 3.61235  Sterimol/B3: 3.74203
  Sterimol/B4: 9.10003  Sterimol/L: 20.6584 
 
 Surface and Volume Properties
  Accessible surface: 779.53  Positive charged surface: 624.124  Negative charged surface: 155.407  Volume: 419
  Hydrophobic surface: 686.602  Hydrophilic surface: 92.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03298446
PUBCHEM-ZINC05527838