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ASINEX-ZINC00241914

 MMsINC code: MMs00097454
Type: Neutral
Formula: C18H22NS+
SMILES:   s1c2c([n+](CC)c1\C=C\1/CC(CC(=C/1)C)C)cccc2
InChI:   InChI=1/C18H22NS/c1-4-19-16-7-5-6-8-17(16)20-18(19)12-15-10-13(2)9-14(3)11-15/h5-8,10,12,14H,4,9,11H2,1-3H3/q+1/b15-12-/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.447 g/mol  logS: -4.99385  SlogP: 5.2347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395601  Sterimol/B1: 2.43272  Sterimol/B2: 2.48989  Sterimol/B3: 3.48066
  Sterimol/B4: 7.84939  Sterimol/L: 15.3458 
 
 Surface and Volume Properties
  Accessible surface: 542.388  Positive charged surface: 353.293  Negative charged surface: 189.094  Volume: 295.5
  Hydrophobic surface: 476.148  Hydrophilic surface: 66.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.