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IBS-ZINC02449207

 MMsINC code: MMs01867922
Type: Neutral
Formula: C18H20ClN3O3
SMILES:   Clc1ncccc1C(=O)Nc1cc(OC)c(NC(=O)CCCC)cc1
InChI:   InChI=1/C18H20ClN3O3/c1-3-4-7-16(23)22-14-9-8-12(11-15(14)25-2)21-18(24)13-6-5-10-20-17(13)19/h5-6,8-11H,3-4,7H2,1-2H3,(H,21,24)(H,22,23)

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Potential Energy
Epot(MMFF94)=102.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.829 g/mol  logS: -4.63432  SlogP: 4.1246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152663  Sterimol/B1: 2.49245  Sterimol/B2: 3.3018  Sterimol/B3: 3.89148
  Sterimol/B4: 8.54186  Sterimol/L: 20.5355 
 
 Surface and Volume Properties
  Accessible surface: 638.467  Positive charged surface: 424.427  Negative charged surface: 214.04  Volume: 333.5
  Hydrophobic surface: 516.791  Hydrophilic surface: 121.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.