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CHEMDIV-ZINC02449953

 MMsINC code: MMs00875766
Type: Neutral
Formula: C21H22ClN3O2
SMILES:   Clc1ccccc1NC(=O)CCc1onc(n1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H22ClN3O2/c1-21(2,3)15-10-8-14(9-11-15)20-24-19(27-25-20)13-12-18(26)23-17-7-5-4-6-16(17)22/h4-11H,12-13H2,1-3H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=106.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.879 g/mol  logS: -7.85098  SlogP: 5.25877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351168  Sterimol/B1: 3.27696  Sterimol/B2: 3.93802  Sterimol/B3: 4.47324
  Sterimol/B4: 4.9709  Sterimol/L: 21.904 
 
 Surface and Volume Properties
  Accessible surface: 671.248  Positive charged surface: 373.75  Negative charged surface: 297.497  Volume: 363.375
  Hydrophobic surface: 535.632  Hydrophilic surface: 135.616
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.