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ASINEX-ZINC00089084

 MMsINC code: MMs00073027
Type: Neutral
Formula: C19H23N2O3+
SMILES:   O(CC(O)Cn1c2c([n+](C)c1C)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C19H23N2O3/c1-14-20(2)18-9-4-5-10-19(18)21(14)12-15(22)13-24-17-8-6-7-16(11-17)23-3/h4-11,15,22H,12-13H2,1-3H3/q+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=92.1171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.404 g/mol  logS: -3.25306  SlogP: 2.84832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531264  Sterimol/B1: 2.1364  Sterimol/B2: 3.73916  Sterimol/B3: 3.99718
  Sterimol/B4: 8.30061  Sterimol/L: 18.3138 
 
 Surface and Volume Properties
  Accessible surface: 606.581  Positive charged surface: 429.184  Negative charged surface: 177.397  Volume: 330.5
  Hydrophobic surface: 512.275  Hydrophilic surface: 94.306
 
 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.