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COMGENEX-ZINC04406917

 MMsINC code: MMs01136610
Type: Neutral
Formula: C17H28N2O5
SMILES:   o1c(ccc1C)CN(C(=O)CN(C(C)C)C(=O)COC)CCOC
InChI:   InChI=1/C17H28N2O5/c1-13(2)19(17(21)12-23-5)11-16(20)18(8-9-22-4)10-15-7-6-14(3)24-15/h6-7,13H,8-12H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.42 g/mol  logS: -2.49626  SlogP: 1.71282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130647  Sterimol/B1: 3.65507  Sterimol/B2: 4.11561  Sterimol/B3: 4.21633
  Sterimol/B4: 8.17307  Sterimol/L: 17.2056 
 
 Surface and Volume Properties
  Accessible surface: 621.109  Positive charged surface: 480.897  Negative charged surface: 140.211  Volume: 343
  Hydrophobic surface: 531.481  Hydrophilic surface: 89.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.