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CHEMBLOCK-ZINC01947828

 MMsINC code: MMs00529088
Type: Neutral
Formula: C28H22N2O2
SMILES:   o1c2c(nc1-c1cc(\N=C\c3cc(ccc3O)Cc3ccccc3)ccc1)cc(cc2)C
InChI:   InChI=1/C28H22N2O2/c1-19-10-13-27-25(14-19)30-28(32-27)22-8-5-9-24(17-22)29-18-23-16-21(11-12-26(23)31)15-20-6-3-2-4-7-20/h2-14,16-18,31H,15H2,1H3/b29-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.496 g/mol  logS: -8.85364  SlogP: 6.85019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171327  Sterimol/B1: 3.61869  Sterimol/B2: 3.63026  Sterimol/B3: 4.84991
  Sterimol/B4: 5.76175  Sterimol/L: 23.3356 
 
 Surface and Volume Properties
  Accessible surface: 754.839  Positive charged surface: 441.459  Negative charged surface: 313.38  Volume: 418.375
  Hydrophobic surface: 664.423  Hydrophilic surface: 90.416
 
 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.