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PUBCHEM-ZINC02040358

 MMsINC code: MMs02862698
Type: Neutral
Formula: C12H25N2O+
SMILES:   O=C1N(CCC1)CCCCC[N+](C)(C)C
InChI:   InChI=1/C12H25N2O/c1-14(2,3)11-6-4-5-9-13-10-7-8-12(13)15/h4-11H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.345 g/mol  logS: -0.26247  SlogP: 1.4853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791533  Sterimol/B1: 2.00691  Sterimol/B2: 3.52358  Sterimol/B3: 3.75123
  Sterimol/B4: 4.9987  Sterimol/L: 15.2122 
 
 Surface and Volume Properties
  Accessible surface: 483.126  Positive charged surface: 422.19  Negative charged surface: 60.9368  Volume: 242
  Hydrophobic surface: 386.158  Hydrophilic surface: 96.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.