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COMGENEX-ZINC04720496

 MMsINC code: MMs01155604
Type: Neutral
Formula: C24H22ClN3O2
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NCc1ccccc1)c1ccccc1OC
InChI:   InChI=1/C24H22ClN3O2/c1-30-22-10-6-5-9-19(22)20(13-24(29)27-14-17-7-3-2-4-8-17)21-15-26-23-12-11-18(25)16-28(21)23/h2-12,15-16,20H,13-14H2,1H3,(H,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.912 g/mol  logS: -5.14973  SlogP: 5.1694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163129  Sterimol/B1: 2.45768  Sterimol/B2: 3.66186  Sterimol/B3: 7.30865
  Sterimol/B4: 9.39222  Sterimol/L: 16.8675 
 
 Surface and Volume Properties
  Accessible surface: 705.483  Positive charged surface: 418.096  Negative charged surface: 287.387  Volume: 396.75
  Hydrophobic surface: 650.097  Hydrophilic surface: 55.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.