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ASINEX-ZINC04013814

 MMsINC code: MMs00296298
Type: Neutral
Formula: C16H19N3O
SMILES:   O\N=C/1\CC(Cc2[nH]nc(c\12)CCC)c1ccccc1
InChI:   InChI=1/C16H19N3O/c1-2-6-13-16-14(18-17-13)9-12(10-15(16)19-20)11-7-4-3-5-8-11/h3-5,7-8,12,20H,2,6,9-10H2,1H3,(H,17,18)/b19-15-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=96.9306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -2.89407  SlogP: 3.27044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590885  Sterimol/B1: 3.47159  Sterimol/B2: 3.86934  Sterimol/B3: 4.00237
  Sterimol/B4: 4.95988  Sterimol/L: 16.9548 
 
 Surface and Volume Properties
  Accessible surface: 504.929  Positive charged surface: 343.773  Negative charged surface: 161.157  Volume: 270.125
  Hydrophobic surface: 365.935  Hydrophilic surface: 138.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.