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NCID-ZINC01677404

 MMsINC code: MMs02312396
Type: Neutral
Formula: C9H21N2O2+
SMILES:   O(C(=O)CN(C)C)CC[N+](C)(C)C
InChI:   InChI=1/C9H21N2O2/c1-10(2)8-9(12)13-7-6-11(3,4)5/h6-8H2,1-5H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.279 g/mol  logS: 0.33589  SlogP: -0.2026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10454  Sterimol/B1: 2.17254  Sterimol/B2: 2.79004  Sterimol/B3: 4.39279
  Sterimol/B4: 4.57195  Sterimol/L: 13.4984 
 
 Surface and Volume Properties
  Accessible surface: 424.673  Positive charged surface: 403.188  Negative charged surface: 21.4858  Volume: 205.5
  Hydrophobic surface: 341.562  Hydrophilic surface: 83.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.