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ASINEX-ZINC00385910

 MMsINC code: MMs00127984
Type: Neutral
Formula: C18H20N2O3
SMILES:   O(CC(O)Cn1c2c(nc1C)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C18H20N2O3/c1-13-19-17-8-3-4-9-18(17)20(13)11-14(21)12-23-16-7-5-6-15(10-16)22-2/h3-10,14,21H,11-12H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=79.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.38344  SlogP: 3.05962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532769  Sterimol/B1: 2.26936  Sterimol/B2: 3.22948  Sterimol/B3: 4.47286
  Sterimol/B4: 8.11628  Sterimol/L: 18.3478 
 
 Surface and Volume Properties
  Accessible surface: 582.376  Positive charged surface: 375.913  Negative charged surface: 206.463  Volume: 307.75
  Hydrophobic surface: 507.818  Hydrophilic surface: 74.558
 
 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.