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CHEMBLOCK-ZINC01435010

 MMsINC code: MMs00525001
Type: Neutral
Formula: C22H16N2O3
SMILES:   o1c2c(nc1-c1cc(\N=C\c3ccc(cc3)C(OC)=O)ccc1)cccc2
InChI:   InChI=1/C22H16N2O3/c1-26-22(25)16-11-9-15(10-12-16)14-23-18-6-4-5-17(13-18)21-24-19-7-2-3-8-20(19)27-21/h2-14H,1H3/b23-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.381 g/mol  logS: -7.00702  SlogP: 5.032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133954  Sterimol/B1: 2.23528  Sterimol/B2: 2.94608  Sterimol/B3: 3.53884
  Sterimol/B4: 8.31353  Sterimol/L: 21.3838 
 
 Surface and Volume Properties
  Accessible surface: 651.773  Positive charged surface: 399.59  Negative charged surface: 252.183  Volume: 343
  Hydrophobic surface: 555.115  Hydrophilic surface: 96.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs00525002
CHEMBLOCK-ZINC01435010