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PUBCHEM-ZINC05424526

 MMsINC code: MMs03266034
Type: Ionized
Formula: C15H38N3O4+3
SMILES:   OCC[N+](CC[NH+](CC[N+](CCO)(CCO)C)C)(CCO)C
InChI:   InChI=1/C15H37N3O4/c1-16(4-6-17(2,8-12-19)9-13-20)5-7-18(3,10-14-21)11-15-22/h19-22H,4-15H2,1-3H3/q+2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.486 g/mol  logS: 1.8111  SlogP: -3.6365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089917  Sterimol/B1: 1.969  Sterimol/B2: 4.6743  Sterimol/B3: 5.18075
  Sterimol/B4: 6.17513  Sterimol/L: 16.3876 
 
 Surface and Volume Properties
  Accessible surface: 634.314  Positive charged surface: 589.852  Negative charged surface: 44.4624  Volume: 353.5
  Hydrophobic surface: 388.646  Hydrophilic surface: 245.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs03266033
PUBCHEM-ZINC05424526