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IBS-ZINC01775388

 MMsINC code: MMs01774097
Type: Neutral
Formula: C28H22ClN3O
SMILES:   Clc1ccc(cc1)COc1ccc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C28H22ClN3O/c1-19-6-10-21(11-7-19)27-31-26-5-3-2-4-25(26)28(32-27)30-23-14-16-24(17-15-23)33-18-20-8-12-22(29)13-9-20/h2-17H,18H2,1H3,(H,30,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.957 g/mol  logS: -9.77815  SlogP: 7.84762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265391  Sterimol/B1: 2.12332  Sterimol/B2: 3.04839  Sterimol/B3: 3.53462
  Sterimol/B4: 11.9085  Sterimol/L: 21.434 
 
 Surface and Volume Properties
  Accessible surface: 752.394  Positive charged surface: 383.74  Negative charged surface: 358.699  Volume: 434
  Hydrophobic surface: 702.701  Hydrophilic surface: 49.693
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.