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ASINEX-ZINC00316293

 MMsINC code: MMs00117161
Type: Neutral
Formula: C20H25N2O3+
SMILES:   O(CC(O)Cn1c2c([n+](C)c1CC)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C20H25N2O3/c1-4-20-21(2)18-10-5-6-11-19(18)22(20)13-15(23)14-25-17-9-7-8-16(12-17)24-3/h5-12,15,23H,4,13-14H2,1-3H3/q+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=89.2982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.431 g/mol  logS: -3.45483  SlogP: 3.10227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600038  Sterimol/B1: 2.50192  Sterimol/B2: 3.10884  Sterimol/B3: 4.54451
  Sterimol/B4: 9.08378  Sterimol/L: 18.3027 
 
 Surface and Volume Properties
  Accessible surface: 626.996  Positive charged surface: 440.043  Negative charged surface: 186.953  Volume: 348.875
  Hydrophobic surface: 514.92  Hydrophilic surface: 112.076
 
 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.