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PUBCHEM-ZINC05650070

 MMsINC code: MMs03336229
Type: Ionized
Formula: C24H48N3O3+3
SMILES:   O(CC[NH+](CC)CC)c1c(OCC[NH+](CC)CC)cccc1OCC[NH+](CC)CC
InChI:   InChI=1/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.666 g/mol  logS: -3.11978  SlogP: -0.4029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11389  Sterimol/B1: 3.09902  Sterimol/B2: 3.98218  Sterimol/B3: 5.17077
  Sterimol/B4: 10.6179  Sterimol/L: 17.1772 
 
 Surface and Volume Properties
  Accessible surface: 775.51  Positive charged surface: 623.67  Negative charged surface: 151.841  Volume: 485.625
  Hydrophobic surface: 609.945  Hydrophilic surface: 165.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:


MMs03336228
PUBCHEM-ZINC05650070