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ENAMINE-ZINC03399152

 MMsINC code: MMs01418956
Type: Neutral
Formula: C19H18ClN3O
SMILES:   ClCC(=O)Nc1n(nc(c1)-c1ccc(cc1)CC)-c1ccccc1
InChI:   InChI=1/C19H18ClN3O/c1-2-14-8-10-15(11-9-14)17-12-18(21-19(24)13-20)23(22-17)16-6-4-3-5-7-16/h3-12H,2,13H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=109.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.826 g/mol  logS: -6.20174  SlogP: 4.27897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0238223  Sterimol/B1: 2.06991  Sterimol/B2: 3.60294  Sterimol/B3: 5.49098
  Sterimol/B4: 7.98803  Sterimol/L: 16.9031 
 
 Surface and Volume Properties
  Accessible surface: 610.728  Positive charged surface: 315.334  Negative charged surface: 295.394  Volume: 324.75
  Hydrophobic surface: 470.294  Hydrophilic surface: 140.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.