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SIAL-ZINC04577540

 MMsINC code: MMs03924083
Type: Neutral
Formula: C20H36N4O10
SMILES:   O1CCN(CCOCCOCCN(CCOCC1)CC(=O)NCC(O)=O)CC(=O)NCC(O)=O
InChI:   InChI=1/C20H36N4O10/c25-17(21-13-19(27)28)15-23-1-5-31-9-10-33-7-3-24(16-18(26)22-14-20(29)30)4-8-34-12-11-32-6-2-23/h1-16H2,(H,21,25)(H,22,26)(H,27,28)(H,29,30)

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Potential Energy
Epot(MMFF94)=186.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.526 g/mol  logS: -0.44254  SlogP: -2.928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026964  Sterimol/B1: 2.54359  Sterimol/B2: 3.68023  Sterimol/B3: 4.59133
  Sterimol/B4: 7.28538  Sterimol/L: 26.161 
 
 Surface and Volume Properties
  Accessible surface: 812.435  Positive charged surface: 663.314  Negative charged surface: 149.12  Volume: 451.375
  Hydrophobic surface: 512.462  Hydrophilic surface: 299.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 12  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.