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ASINEX-ZINC01379865

 MMsINC code: MMs00252398
Type: Neutral
Formula: C24H22ClN3O2
SMILES:   Clc1cc(NC(=O)N2CCCC2C(=O)Nc2ccccc2-c2ccccc2)ccc1
InChI:   InChI=1/C24H22ClN3O2/c25-18-10-6-11-19(16-18)26-24(30)28-15-7-14-22(28)23(29)27-21-13-5-4-12-20(21)17-8-2-1-3-9-17/h1-6,8-13,16,22H,7,14-15H2,(H,26,30)(H,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.912 g/mol  logS: -7.03168  SlogP: 5.642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198369  Sterimol/B1: 2.362  Sterimol/B2: 5.68494  Sterimol/B3: 6.51913
  Sterimol/B4: 8.08096  Sterimol/L: 17.0641 
 
 Surface and Volume Properties
  Accessible surface: 700.032  Positive charged surface: 386.871  Negative charged surface: 309.203  Volume: 395.125
  Hydrophobic surface: 661.599  Hydrophilic surface: 38.433
 
 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.