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ASINEX-ZINC00549695

 MMsINC code: MMs00139027
Type: Neutral
Formula: C19H21ClN2O2
SMILES:   Clc1ccc(cc1OCC(O)Cn1c2c(nc1CC)cccc2)C
InChI:   InChI=1/C19H21ClN2O2/c1-3-19-21-16-6-4-5-7-17(16)22(19)11-14(23)12-24-18-10-13(2)8-9-15(18)20/h4-10,14,23H,3,11-12H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=76.7404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.842 g/mol  logS: -4.74304  SlogP: 4.26679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946223  Sterimol/B1: 2.43929  Sterimol/B2: 4.41145  Sterimol/B3: 5.18324
  Sterimol/B4: 8.66119  Sterimol/L: 16.8703 
 
 Surface and Volume Properties
  Accessible surface: 609.396  Positive charged surface: 345.983  Negative charged surface: 263.412  Volume: 332.25
  Hydrophobic surface: 532.018  Hydrophilic surface: 77.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.