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ASINEX-ZINC03153069

 MMsINC code: MMs00287085
Type: Neutral
Formula: C15H32N2O4+2
SMILES:   O(C(=O)CCCC(OCC[N+](C)(C)C)=O)CC[N+](C)(C)C
InChI:   InChI=1/C15H32N2O4/c1-16(2,3)10-12-20-14(18)8-7-9-15(19)21-13-11-17(4,5)6/h7-13H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.431 g/mol  logS: 0.09249  SlogP: 0.6555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.034362  Sterimol/B1: 2.39987  Sterimol/B2: 3.17171  Sterimol/B3: 4.09947
  Sterimol/B4: 4.8308  Sterimol/L: 19.8671 
 
 Surface and Volume Properties
  Accessible surface: 611.164  Positive charged surface: 558.031  Negative charged surface: 53.1336  Volume: 318.125
  Hydrophobic surface: 444.33  Hydrophilic surface: 166.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.