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IBS-ZINC02426891

 MMsINC code: MMs01860433
Type: Neutral
Formula: C20H18ClN3O3
SMILES:   Clc1ccccc1-c1nc(on1)-c1ccccc1C(=O)NCC1OCCC1
InChI:   InChI=1/C20H18ClN3O3/c21-17-10-4-3-9-16(17)18-23-20(27-24-18)15-8-2-1-7-14(15)19(25)22-12-13-6-5-11-26-13/h1-4,7-10,13H,5-6,11-12H2,(H,22,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=107.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -7.61301  SlogP: 3.9658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397898  Sterimol/B1: 2.49612  Sterimol/B2: 3.19862  Sterimol/B3: 3.91638
  Sterimol/B4: 9.79522  Sterimol/L: 17.8546 
 
 Surface and Volume Properties
  Accessible surface: 645.902  Positive charged surface: 385.295  Negative charged surface: 260.607  Volume: 345.875
  Hydrophobic surface: 575.354  Hydrophilic surface: 70.548
 
 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.