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NCID-ZINC04963330

 MMsINC code: MMs02419969
Type: Ionized
Formula: C26H54N6O4+4
SMILES:   O1CC([NH+](CC(=O)NCCC[NH+]2CC[NH+](CC2)CCCNC(=O)C[NH+]2C(COC
C2C)C)C(C1)C)C
InChI:   InChI=1/C26H50N6O4/c1-21-17-35-18-22(2)31(21)15-25(33)27-7-5-9-29-11-13-30(14-12-29)10-6-8-28-26(34)16-32-23(3)19-36-20-24(32)4/h21-24H,5-20H2,1-4H3,(H,27,33)(H,28,34)/p+4/t21-,22+,23-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.756 g/mol  logS: -1.87386  SlogP: -5.8334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288429  Sterimol/B1: 2.97744  Sterimol/B2: 5.09578  Sterimol/B3: 5.90813
  Sterimol/B4: 6.69139  Sterimol/L: 24.3017 
 
 Surface and Volume Properties
  Accessible surface: 913.836  Positive charged surface: 783.876  Negative charged surface: 129.96  Volume: 542.625
  Hydrophobic surface: 682.927  Hydrophilic surface: 230.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02419968
NCID-ZINC04963330