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ASINEX-ZINC00316261

 MMsINC code: MMs00117148
Type: Neutral
Formula: C20H25N2O3+
SMILES:   O(CC(O)Cn1c2c([n+](CC)c1C)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C20H25N2O3/c1-4-21-15(2)22(20-11-6-5-10-19(20)21)13-16(23)14-25-18-9-7-8-17(12-18)24-3/h5-12,16,23H,4,13-14H2,1-3H3/q+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=87.9707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.431 g/mol  logS: -3.58027  SlogP: 3.23842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479332  Sterimol/B1: 2.89407  Sterimol/B2: 3.75237  Sterimol/B3: 3.95557
  Sterimol/B4: 7.65992  Sterimol/L: 19.2183 
 
 Surface and Volume Properties
  Accessible surface: 625.765  Positive charged surface: 432.299  Negative charged surface: 193.465  Volume: 347.25
  Hydrophobic surface: 526.732  Hydrophilic surface: 99.033
 
 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.