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IBS-ZINC02244915

 MMsINC code: MMs01813993
Type: Neutral
Formula: C24H22ClN3O2
SMILES:   Clc1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)C(CC)c2ccccc2)C1
InChI:   InChI=1/C24H22ClN3O2/c1-2-19(16-6-4-3-5-7-16)23(30)28-24-26-14-20-21(27-24)12-17(13-22(20)29)15-8-10-18(25)11-9-15/h3-11,14,17,19H,2,12-13H2,1H3,(H,26,27,28,30)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.912 g/mol  logS: -6.59977  SlogP: 5.17497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415487  Sterimol/B1: 2.2349  Sterimol/B2: 2.98509  Sterimol/B3: 4.29605
  Sterimol/B4: 8.35956  Sterimol/L: 21.5461 
 
 Surface and Volume Properties
  Accessible surface: 699.2  Positive charged surface: 405.215  Negative charged surface: 293.984  Volume: 394.25
  Hydrophobic surface: 574.734  Hydrophilic surface: 124.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.