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IBS-ZINC05343513

 MMsINC code: MMs01940652
Type: Neutral
Formula: C19H18ClN3O2
SMILES:   Clc1cc(NC(=O)c2[nH]nc(c2)-c2cc(C)c(cc2O)C)ccc1C
InChI:   InChI=1/C19H18ClN3O2/c1-10-4-5-13(8-15(10)20)21-19(25)17-9-16(22-23-17)14-6-11(2)12(3)7-18(14)24/h4-9,24H,1-3H3,(H,21,25)(H,22,23)

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Potential Energy
Epot(MMFF94)=90.8965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.825 g/mol  logS: -5.81966  SlogP: 4.61326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011129  Sterimol/B1: 2.71961  Sterimol/B2: 3.31767  Sterimol/B3: 3.93656
  Sterimol/B4: 4.74936  Sterimol/L: 19.796 
 
 Surface and Volume Properties
  Accessible surface: 614.686  Positive charged surface: 329.705  Negative charged surface: 284.981  Volume: 327.75
  Hydrophobic surface: 474.163  Hydrophilic surface: 140.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.