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APOLLO-ZINC00162284

 MMsINC code: MMs00046601
Type: Neutral
Formula: C10H22NO+
SMILES:   OC(C)(C)C1CC[N+](CC1)(C)C
InChI:   InChI=1/C10H22NO/c1-10(2,12)9-5-7-11(3,4)8-6-9/h9,12H,5-8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -0.43864  SlogP: 1.2437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21676  Sterimol/B1: 2.36337  Sterimol/B2: 3.37985  Sterimol/B3: 3.67787
  Sterimol/B4: 4.50293  Sterimol/L: 10.9871 
 
 Surface and Volume Properties
  Accessible surface: 376.551  Positive charged surface: 319.849  Negative charged surface: 56.7018  Volume: 196.25
  Hydrophobic surface: 262.031  Hydrophilic surface: 114.52
 
 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.