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ASINEX-ZINC00363030

MMsINC code: MMs00124507

Type: Neutral
Formula: C13H18N3O+
SMILES:   O=C(Nc1cc2[n+](C)c(n(c2cc1)CC)C)C
InChI:   InChI=1/C13H17N3O/c1-5-16-10(3)15(4)13-8-11(14-9(2)17)6-7-12(13)16/h6-8H,5H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=41.1238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -2.09716  SlogP: 2.37812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389143  Sterimol/B1: 2.07365  Sterimol/B2: 2.63776  Sterimol/B3: 3.49268
  Sterimol/B4: 6.6145  Sterimol/L: 13.7281 
 
 Surface and Volume Properties
  Accessible surface: 465.787  Positive charged surface: 336.578  Negative charged surface: 129.209  Volume: 240
  Hydrophobic surface: 343.918  Hydrophilic surface: 121.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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.