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COMGENEX-ZINC04418632

 MMsINC code: MMs01137653
Type: Neutral
Formula: C22H33N3O5
SMILES:   O(C(=O)CCC(=O)Nc1cc(C(=O)NCCCOC)c(N2CCCCC2)cc1)CC
InChI:   InChI=1/C22H33N3O5/c1-3-30-21(27)11-10-20(26)24-17-8-9-19(25-13-5-4-6-14-25)18(16-17)22(28)23-12-7-15-29-2/h8-9,16H,3-7,10-15H2,1-2H3,(H,23,28)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.522 g/mol  logS: -3.25829  SlogP: 2.725  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037481  Sterimol/B1: 3.25559  Sterimol/B2: 4.26494  Sterimol/B3: 5.50055
  Sterimol/B4: 10.0777  Sterimol/L: 21.2483 
 
 Surface and Volume Properties
  Accessible surface: 780.766  Positive charged surface: 623.322  Negative charged surface: 157.444  Volume: 417.375
  Hydrophobic surface: 632.98  Hydrophilic surface: 147.786
 
 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.