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PUBCHEM-ZINC06041191

 MMsINC code: MMs03508784
Type: Ionized
Formula: C24H50N4O2+2
SMILES:   O=C(NCCC[NH+]1CC[NH+](CC1)CCCNC(=O)CCCCCC)CCCCCC
InChI:   InChI=1/C24H48N4O2/c1-3-5-7-9-13-23(29)25-15-11-17-27-19-21-28(22-20-27)18-12-16-26-24(30)14-10-8-6-4-2/h3-22H2,1-2H3,(H,25,29)(H,26,30)/p+2

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Potential Energy
Epot(MMFF94)=55.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.69 g/mol  logS: -4.77508  SlogP: 0.7232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015564  Sterimol/B1: 2.90926  Sterimol/B2: 3.52697  Sterimol/B3: 4.54188
  Sterimol/B4: 10.9585  Sterimol/L: 25.9525 
 
 Surface and Volume Properties
  Accessible surface: 916.499  Positive charged surface: 779.114  Negative charged surface: 137.385  Volume: 486.625
  Hydrophobic surface: 732.137  Hydrophilic surface: 184.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03508783
PUBCHEM-ZINC06041191