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IBS-ZINC00393220

 MMsINC code: MMs01735662
Type: Neutral
Formula: C13H22NO+
SMILES:   O=C1C2CCC1CCC2[N+]1(CCCC1)C
InChI:   InChI=1/C13H22NO/c1-14(8-2-3-9-14)12-7-5-10-4-6-11(12)13(10)15/h10-12H,2-9H2,1H3/q+1/t10-,11+,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -0.8595  SlogP: 1.9845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243301  Sterimol/B1: 2.11849  Sterimol/B2: 3.298  Sterimol/B3: 4.42998
  Sterimol/B4: 6.05447  Sterimol/L: 11.16 
 
 Surface and Volume Properties
  Accessible surface: 394.104  Positive charged surface: 304.676  Negative charged surface: 89.4284  Volume: 218.75
  Hydrophobic surface: 329.044  Hydrophilic surface: 65.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.