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ASINEX-ZINC00781070

 MMsINC code: MMs00160877
Type: Neutral
Formula: C21H27N2O3+
SMILES:   O(CC(O)Cn1c2c([n+](C)c1CCC)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C21H27N2O3/c1-4-8-21-22(2)19-11-5-6-12-20(19)23(21)14-16(24)15-26-18-10-7-9-17(13-18)25-3/h5-7,9-13,16,24H,4,8,14-15H2,1-3H3/q+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=90.5957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -3.97005  SlogP: 3.49237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586786  Sterimol/B1: 2.06733  Sterimol/B2: 3.56329  Sterimol/B3: 3.96683
  Sterimol/B4: 10.6271  Sterimol/L: 18.2158 
 
 Surface and Volume Properties
  Accessible surface: 654.224  Positive charged surface: 464.38  Negative charged surface: 189.843  Volume: 364.75
  Hydrophobic surface: 545.83  Hydrophilic surface: 108.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.