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ENAMINE-ZINC05211301

 MMsINC code: MMs01597690
Type: Neutral
Formula: C17H20ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)NCCC)=O)Cc1ccccc1
InChI:   InChI=1/C17H20ClN3O3/c1-3-9-19-14(22)11-24-17(23)15-12(2)20-21(16(15)18)10-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=61.8507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.818 g/mol  logS: -3.92505  SlogP: 2.84262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666498  Sterimol/B1: 3.46979  Sterimol/B2: 3.96116  Sterimol/B3: 5.24015
  Sterimol/B4: 7.15944  Sterimol/L: 17.9266 
 
 Surface and Volume Properties
  Accessible surface: 637.329  Positive charged surface: 380.842  Negative charged surface: 256.487  Volume: 329.75
  Hydrophobic surface: 509.253  Hydrophilic surface: 128.076
 
 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.