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IBS-ZINC04898530

 MMsINC code: MMs01905919
Type: Neutral
Formula: C12H27N3O3
SMILES:   O1CCNCCNCCNCCOCCOCC1
InChI:   InChI=1/C12H27N3O3/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h13-15H,1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.366 g/mol  logS: 0.53188  SlogP: -1.1814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104406  Sterimol/B1: 2.42977  Sterimol/B2: 3.33471  Sterimol/B3: 5.15339
  Sterimol/B4: 6.96191  Sterimol/L: 12.1541 
 
 Surface and Volume Properties
  Accessible surface: 513.434  Positive charged surface: 472.529  Negative charged surface: 40.9049  Volume: 275.625
  Hydrophobic surface: 450.34  Hydrophilic surface: 63.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs01905920
IBS-ZINC04898530