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OTAVA-ZINC06143406

 MMsINC code: MMs02605755
Type: Neutral
Formula: C24H17ClFN3O2
SMILES:   Clc1cccc(F)c1COc1c(cccc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H17ClFN3O2/c1-30-22-11-4-6-15(23(22)31-14-17-18(25)7-5-8-19(17)26)12-16(13-27)24-28-20-9-2-3-10-21(20)29-24/h2-12H,14H2,1H3,(H,28,29)/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.87 g/mol  logS: -7.16857  SlogP: 6.27358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14288  Sterimol/B1: 1.97899  Sterimol/B2: 4.15129  Sterimol/B3: 4.28926
  Sterimol/B4: 10.8987  Sterimol/L: 16.7033 
 
 Surface and Volume Properties
  Accessible surface: 648.078  Positive charged surface: 372.278  Negative charged surface: 275.799  Volume: 391.25
  Hydrophobic surface: 551.601  Hydrophilic surface: 96.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.