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ASINEX-ZINC01337937

 MMsINC code: MMs00239035
Type: Neutral
Formula: C18H19N3O3
SMILES:   O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)Nc1ccccc1)CC
InChI:   InChI=1/C18H19N3O3/c1-3-24-18(23)16-11-15-14(9-10-20(15)2)21(16)12-17(22)19-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=63.1874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.368 g/mol  logS: -2.73311  SlogP: 3.4208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123758  Sterimol/B1: 2.40192  Sterimol/B2: 3.24879  Sterimol/B3: 4.99546
  Sterimol/B4: 8.53571  Sterimol/L: 15.3236 
 
 Surface and Volume Properties
  Accessible surface: 585.982  Positive charged surface: 374.364  Negative charged surface: 211.618  Volume: 316.25
  Hydrophobic surface: 473.81  Hydrophilic surface: 112.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.