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ASINEX-ZINC04401478

 MMsINC code: MMs00333120
Type: Ionized
Formula: C12H24NO2+
SMILES:   O1CCCCOC1C[NH2+]C1CCCCC1
InChI:   InChI=1/C12H23NO2/c1-2-6-11(7-3-1)13-10-12-14-8-4-5-9-15-12/h11-13H,1-10H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.329 g/mol  logS: -1.52262  SlogP: 1.0356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109761  Sterimol/B1: 3.19178  Sterimol/B2: 3.58407  Sterimol/B3: 3.99978
  Sterimol/B4: 4.19169  Sterimol/L: 13.9104 
 
 Surface and Volume Properties
  Accessible surface: 462.691  Positive charged surface: 408.977  Negative charged surface: 53.7141  Volume: 231.625
  Hydrophobic surface: 437.316  Hydrophilic surface: 25.375
 
 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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Parent related molecule:


MMs00333119
ASINEX-ZINC04401478