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PUBCHEM-ZINC05424526

 MMsINC code: MMs03266033
Type: Neutral
Formula: C15H37N3O4+2
SMILES:   OCC[N+](CCN(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.478 g/mol  logS: 1.78671  SlogP: -2.2194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882755  Sterimol/B1: 1.969  Sterimol/B2: 4.47622  Sterimol/B3: 5.24983
  Sterimol/B4: 5.66328  Sterimol/L: 15.6177 
 
 Surface and Volume Properties
  Accessible surface: 597.004  Positive charged surface: 562.563  Negative charged surface: 34.441  Volume: 335.875
  Hydrophobic surface: 396.424  Hydrophilic surface: 200.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs03266034
PUBCHEM-ZINC05424526