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IFLAB-ZINC02454582

MMsINC code: MMs01988759

Type: Neutral
Formula: C8H19N2O2+
SMILES:   OC(=O)C[N+](CCN(C)C)(C)C
InChI:   InChI=1/C8H18N2O2/c1-9(2)5-6-10(3,4)7-8(11)12/h5-7H2,1-4H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.0048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.252 g/mol  logS: 0.74822  SlogP: -0.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119671  Sterimol/B1: 2.66871  Sterimol/B2: 2.95403  Sterimol/B3: 3.59258
  Sterimol/B4: 4.43355  Sterimol/L: 12.9078 
 
 Surface and Volume Properties
  Accessible surface: 383.9  Positive charged surface: 343.423  Negative charged surface: 40.4768  Volume: 186.125
  Hydrophobic surface: 259.604  Hydrophilic surface: 124.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01988760
IFLAB-ZINC02454582