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AURORAFEINCHEMIE-ZINC03220385

 MMsINC code: MMs00455722
Type: Neutral
Formula: C24H22ClN3O2
SMILES:   Clc1ccc(cc1)C(=O)NC(C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)C
InChI:   InChI=1/C24H22ClN3O2/c1-3-28-21-7-5-4-6-19(21)20-14-18(12-13-22(20)28)27-23(29)15(2)26-24(30)16-8-10-17(25)11-9-16/h4-15H,3H2,1-2H3,(H,26,30)(H,27,29)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.912 g/mol  logS: -6.94674  SlogP: 5.4912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258  Sterimol/B1: 2.79825  Sterimol/B2: 3.87519  Sterimol/B3: 4.32786
  Sterimol/B4: 7.32585  Sterimol/L: 20.1778 
 
 Surface and Volume Properties
  Accessible surface: 707.663  Positive charged surface: 362.752  Negative charged surface: 333.378  Volume: 396.25
  Hydrophobic surface: 595.817  Hydrophilic surface: 111.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.