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ASINEX-ZINC03895821

 MMsINC code: MMs00292359
Type: Neutral
Formula: C13H29N3O2
SMILES:   O1CCN(CCN(CCN(CCOCC1)C)C)C
InChI:   InChI=1/C13H29N3O2/c1-14-4-6-15(2)8-10-17-12-13-18-11-9-16(3)7-5-14/h4-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.394 g/mol  logS: 0.28167  SlogP: -0.1714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159113  Sterimol/B1: 2.56274  Sterimol/B2: 2.95315  Sterimol/B3: 3.90103
  Sterimol/B4: 8.96039  Sterimol/L: 11.0861 
 
 Surface and Volume Properties
  Accessible surface: 474.93  Positive charged surface: 443.091  Negative charged surface: 31.8389  Volume: 279.625
  Hydrophobic surface: 443.091  Hydrophilic surface: 31.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00292360
ASINEX-ZINC03895821