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ASINEX-ZINC03896109

 MMsINC code: MMs00292386
Type: Neutral
Formula: C14H31N3O4
SMILES:   O1CCN(CCN(CCN(CC1)CCO)CCO)CCO
InChI:   InChI=1/C14H31N3O4/c18-10-5-15-1-3-16(6-11-19)8-13-21-14-9-17(4-2-15)7-12-20/h18-20H,1-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=274.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.419 g/mol  logS: 1.03193  SlogP: -2.1005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204067  Sterimol/B1: 2.29214  Sterimol/B2: 5.02357  Sterimol/B3: 5.09167
  Sterimol/B4: 6.58192  Sterimol/L: 12.6448 
 
 Surface and Volume Properties
  Accessible surface: 519.053  Positive charged surface: 470.264  Negative charged surface: 48.7885  Volume: 303.125
  Hydrophobic surface: 378.615  Hydrophilic surface: 140.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs00292387
ASINEX-ZINC03896109