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ASINEX-ZINC04140952

 MMsINC code: MMs00310216
Type: Ionized
Formula: C20H40N2O8+2
SMILES:   O1CC[NH+](CCOCCOCC[NH+](CCOCC1)CC(OCC)=O)CC(OCC)=O
InChI:   InChI=1/C20H38N2O8/c1-3-29-19(23)17-21-5-9-25-13-15-27-11-7-22(18-20(24)30-4-2)8-12-28-16-14-26-10-6-21/h3-18H2,1-2H3/p+2

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Potential Energy
Epot(MMFF94)=113.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.546 g/mol  logS: -1.5277  SlogP: -3.0376  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0344048  Sterimol/B1: 2.91113  Sterimol/B2: 3.96727  Sterimol/B3: 4.84288
  Sterimol/B4: 6.25069  Sterimol/L: 24.1674 
 
 Surface and Volume Properties
  Accessible surface: 756.485  Positive charged surface: 668.443  Negative charged surface: 88.0427  Volume: 441
  Hydrophobic surface: 620.372  Hydrophilic surface: 136.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs00310215
ASINEX-ZINC04140952