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CHEMBRIDGE-ZINC03895816

 MMsINC code: MMs00756800
Type: Ionized
Formula: C14H32N2O4+2
SMILES:   O1CC[NH+](CCOCCOCCOCC[NH+](CC1)C)C
InChI:   InChI=1/C14H30N2O4/c1-15-3-7-17-8-4-16(2)6-10-19-12-14-20-13-11-18-9-5-15/h3-14H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.42 g/mol  logS: -0.05694  SlogP: -2.9042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863525  Sterimol/B1: 2.74298  Sterimol/B2: 3.83224  Sterimol/B3: 5.14533
  Sterimol/B4: 6.70672  Sterimol/L: 13.4584 
 
 Surface and Volume Properties
  Accessible surface: 531.402  Positive charged surface: 522.937  Negative charged surface: 8.46545  Volume: 316.25
  Hydrophobic surface: 450.708  Hydrophilic surface: 80.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00756799
CHEMBRIDGE-ZINC03895816