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IFLAB-ZINC02699721

 MMsINC code: MMs01995853
Type: Neutral
Formula: C18H22ClN3O2
SMILES:   Clc1ccccc1OCC(O)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H22ClN3O2/c19-16-5-1-2-6-17(16)24-14-15(23)13-21-9-11-22(12-10-21)18-7-3-4-8-20-18/h1-8,15,23H,9-14H2/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=144.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.846 g/mol  logS: -2.78861  SlogP: 2.2969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247598  Sterimol/B1: 2.81623  Sterimol/B2: 2.90323  Sterimol/B3: 4.14744
  Sterimol/B4: 6.09565  Sterimol/L: 20.3337 
 
 Surface and Volume Properties
  Accessible surface: 628.512  Positive charged surface: 413.923  Negative charged surface: 214.588  Volume: 332.125
  Hydrophobic surface: 562.317  Hydrophilic surface: 66.195
 
 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


MMs01995854
IFLAB-ZINC02699721