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PUBCHEM-ZINC05113605

 MMsINC code: MMs03201815
Type: Neutral
Formula: C12H24N4O6
SMILES:   OCCNC(=O)CN(CC(=O)NCCO)CC(=O)NCCO
InChI:   InChI=1/C12H24N4O6/c17-4-1-13-10(20)7-16(8-11(21)14-2-5-18)9-12(22)15-3-6-19/h17-19H,1-9H2,(H,13,20)(H,14,21)(H,15,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.346 g/mol  logS: 0.60148  SlogP: -4.3861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694463  Sterimol/B1: 2.24676  Sterimol/B2: 3.75953  Sterimol/B3: 4.13691
  Sterimol/B4: 8.171  Sterimol/L: 16.8484 
 
 Surface and Volume Properties
  Accessible surface: 618.18  Positive charged surface: 508.82  Negative charged surface: 109.36  Volume: 296.125
  Hydrophobic surface: 352.405  Hydrophilic surface: 265.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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.