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IBS-ZINC06624311

 MMsINC code: MMs01958345
Type: Neutral
Formula: C22H16N2O2
SMILES:   O(CC(C)=C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1
InChI:   InChI=1/C22H16N2O2/c1-13(2)12-26-14-7-8-19-18(11-14)16-9-10-23-20-15-5-3-4-6-17(15)22(25)24(19)21(16)20/h3-11H,1,12H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.382 g/mol  logS: -5.62578  SlogP: 4.8133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00352872  Sterimol/B1: 2.3724  Sterimol/B2: 2.51275  Sterimol/B3: 3.69832
  Sterimol/B4: 6.9926  Sterimol/L: 18.8604 
 
 Surface and Volume Properties
  Accessible surface: 584.715  Positive charged surface: 323.675  Negative charged surface: 244.16  Volume: 325.25
  Hydrophobic surface: 491.407  Hydrophilic surface: 93.308
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.