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ASINEX-ZINC04487370

 MMsINC code: MMs00340993
Type: Neutral
Formula: C18H20ClN3O3
SMILES:   Clc1cc(ccc1OCC)C(=O)NCCCNC(=O)c1ncccc1
InChI:   InChI=1/C18H20ClN3O3/c1-2-25-16-8-7-13(12-14(16)19)17(23)21-10-5-11-22-18(24)15-6-3-4-9-20-15/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,21,23)(H,22,24)

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Potential Energy
Epot(MMFF94)=68.4709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.829 g/mol  logS: -3.67991  SlogP: 2.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00499898  Sterimol/B1: 2.37547  Sterimol/B2: 2.3778  Sterimol/B3: 3.66953
  Sterimol/B4: 5.88102  Sterimol/L: 22.9686 
 
 Surface and Volume Properties
  Accessible surface: 660.317  Positive charged surface: 407.191  Negative charged surface: 253.126  Volume: 339
  Hydrophobic surface: 527.32  Hydrophilic surface: 132.997
 
 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.