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PUBCHEM-ZINC02680031

 MMsINC code: MMs02909526
Type: Neutral
Formula: C9H21N2O2+
SMILES:   O(C(=O)C[N+](CCN(C)C)(C)C)C
InChI:   InChI=1/C9H21N2O2/c1-10(2)6-7-11(3,4)8-9(12)13-5/h6-8H2,1-5H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2964 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: 0.0834703  Sterimol/B1: 2.67264  Sterimol/B2: 3.02606  Sterimol/B3: 3.5415
  Sterimol/B4: 4.42966  Sterimol/L: 14.3506 
 
 Surface and Volume Properties
  Accessible surface: 419.701  Positive charged surface: 397.499  Negative charged surface: 22.2017  Volume: 205.125
  Hydrophobic surface: 351.749  Hydrophilic surface: 67.952
 
 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


MMs02909527
PUBCHEM-ZINC02680031