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PUBCHEM-ZINC06036562

 MMsINC code: MMs03506447
Type: Neutral
Formula: C20H44N4O4
SMILES:   OC(CN1CCN(CCN(CCN(CC1)CC(O)C)CC(O)C)CC(O)C)C
InChI:   InChI=1/C20H44N4O4/c1-17(25)13-21-5-7-22(14-18(2)26)9-11-24(16-20(4)28)12-10-23(8-6-21)15-19(3)27/h17-20,25-28H,5-16H2,1-4H3/t17-,18-,19-,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=593.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.596 g/mol  logS: 0.17038  SlogP: -1.2688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.429778  Sterimol/B1: 2.4886  Sterimol/B2: 3.84896  Sterimol/B3: 6.56157
  Sterimol/B4: 10.0393  Sterimol/L: 14.194 
 
 Surface and Volume Properties
  Accessible surface: 600.702  Positive charged surface: 460.526  Negative charged surface: 140.176  Volume: 405.375
  Hydrophobic surface: 380.416  Hydrophilic surface: 220.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03506448
PUBCHEM-ZINC06036562