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PUBCHEM-ZINC04172575

 MMsINC code: MMs03095956
Type: Neutral
Formula: C26H26ClN3O3
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NC(C)c1ccccc1)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C26H26ClN3O3/c1-17(18-7-5-4-6-8-18)29-26(31)14-23(19-11-21(32-2)13-22(12-19)33-3)24-15-28-25-10-9-20(27)16-30(24)25/h4-13,15-17,23H,14H2,1-3H3,(H,29,31)/t17-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.965 g/mol  logS: -5.52732  SlogP: 5.5681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124678  Sterimol/B1: 3.64929  Sterimol/B2: 5.86148  Sterimol/B3: 6.45707
  Sterimol/B4: 6.80507  Sterimol/L: 17.7067 
 
 Surface and Volume Properties
  Accessible surface: 767.096  Positive charged surface: 468.849  Negative charged surface: 298.247  Volume: 441.25
  Hydrophobic surface: 682.428  Hydrophilic surface: 84.668
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.