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ASINEX-ZINC01757289

 MMsINC code: MMs00256409
Type: Neutral
Formula: C22H36NO3+
SMILES:   O(C(=O)C(O)(C1CCCCC1)c1ccccc1)CCC[N+](CC)(CC)C
InChI:   InChI=1/C22H36NO3/c1-4-23(3,5-2)17-12-18-26-21(24)22(25,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6,8-9,13-14,20,25H,4-5,7,10-12,15-18H2,1-3H3/q+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.534 g/mol  logS: -4.36214  SlogP: 4.1857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696081  Sterimol/B1: 3.39025  Sterimol/B2: 4.23165  Sterimol/B3: 5.17853
  Sterimol/B4: 6.49019  Sterimol/L: 17.5228 
 
 Surface and Volume Properties
  Accessible surface: 659.514  Positive charged surface: 492.243  Negative charged surface: 167.272  Volume: 385.625
  Hydrophobic surface: 547.381  Hydrophilic surface: 112.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.