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PUBCHEM-ZINC01998868

 MMsINC code: MMs02841359
Type: Neutral
Formula: C9H19N2O2+
SMILES:   O(CC[N+](C)(C)C)C(=O)NCC=C
InChI:   InChI=1/C9H18N2O2/c1-5-6-10-9(12)13-8-7-11(2,3)4/h5H,1,6-8H2,2-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.263 g/mol  logS: -0.10367  SlogP: 0.6048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743142  Sterimol/B1: 2.1685  Sterimol/B2: 3.47523  Sterimol/B3: 3.98421
  Sterimol/B4: 4.73862  Sterimol/L: 14.1786 
 
 Surface and Volume Properties
  Accessible surface: 429.531  Positive charged surface: 352.497  Negative charged surface: 77.0338  Volume: 202.875
  Hydrophobic surface: 262.954  Hydrophilic surface: 166.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.