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ASINEX-ZINC04704351

 MMsINC code: MMs00362072
Type: Neutral
Formula: C17H22ClN3O2
SMILES:   Clc1cc(C)c(OCCCC(=O)NCCCn2ccnc2)cc1
InChI:   InChI=1/C17H22ClN3O2/c1-14-12-15(18)5-6-16(14)23-11-2-4-17(22)20-7-3-9-21-10-8-19-13-21/h5-6,8,10,12-13H,2-4,7,9,11H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=38.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.835 g/mol  logS: -3.08062  SlogP: 3.47682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176366  Sterimol/B1: 1.969  Sterimol/B2: 3.41249  Sterimol/B3: 3.80214
  Sterimol/B4: 6.83357  Sterimol/L: 22.1626 
 
 Surface and Volume Properties
  Accessible surface: 648.892  Positive charged surface: 438.014  Negative charged surface: 210.877  Volume: 328.25
  Hydrophobic surface: 563.806  Hydrophilic surface: 85.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.