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ENAMINE-ZINC03366906

 MMsINC code: MMs01399194
Type: Neutral
Formula: C17H18ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)N1CCCC1)=O)-c1ccccc1
InChI:   InChI=1/C17H18ClN3O3/c1-12-15(16(18)21(19-12)13-7-3-2-4-8-13)17(23)24-11-14(22)20-9-5-6-10-20/h2-4,7-8H,5-6,9-11H2,1H3

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Potential Energy
Epot(MMFF94)=85.7838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.802 g/mol  logS: -3.89842  SlogP: 2.61332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369569  Sterimol/B1: 2.27855  Sterimol/B2: 3.06397  Sterimol/B3: 4.31183
  Sterimol/B4: 8.24887  Sterimol/L: 18.4982 
 
 Surface and Volume Properties
  Accessible surface: 611.002  Positive charged surface: 353.633  Negative charged surface: 257.369  Volume: 317.625
  Hydrophobic surface: 530.335  Hydrophilic surface: 80.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.