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ASINEX-ZINC04998246

 MMsINC code: MMs00427567
Type: Neutral
Formula: C18H23N3O3
SMILES:   o1nc(nc1C(NC(=O)C1CCCCC1)C)-c1ccccc1OC
InChI:   InChI=1/C18H23N3O3/c1-12(19-17(22)13-8-4-3-5-9-13)18-20-16(21-24-18)14-10-6-7-11-15(14)23-2/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,19,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=73.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -5.56197  SlogP: 3.5982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746938  Sterimol/B1: 2.21526  Sterimol/B2: 2.42887  Sterimol/B3: 6.07099
  Sterimol/B4: 7.43034  Sterimol/L: 17.8671 
 
 Surface and Volume Properties
  Accessible surface: 613.126  Positive charged surface: 433.203  Negative charged surface: 179.924  Volume: 322.25
  Hydrophobic surface: 516.233  Hydrophilic surface: 96.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.