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CHEMDIV-ZINC02404807

 MMsINC code: MMs00875142
Type: Neutral
Formula: C19H18ClN3O2
SMILES:   Clc1ccccc1-c1nc(on1)CCC(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C19H18ClN3O2/c1-12-6-5-9-16(13(12)2)21-17(24)10-11-18-22-19(23-25-18)14-7-3-4-8-15(14)20/h3-9H,10-11H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=97.7289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.825 g/mol  logS: -6.46579  SlogP: 4.57811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408931  Sterimol/B1: 3.1379  Sterimol/B2: 3.49623  Sterimol/B3: 4.45763
  Sterimol/B4: 5.63546  Sterimol/L: 20.1344 
 
 Surface and Volume Properties
  Accessible surface: 615.527  Positive charged surface: 340.539  Negative charged surface: 274.989  Volume: 329.5
  Hydrophobic surface: 541.829  Hydrophilic surface: 73.698
 
 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.