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OTAVA-ZINC06143352

 MMsINC code: MMs02605686
Type: Neutral
Formula: C24H17Cl2N3O2
SMILES:   Clc1cccc(Cl)c1COc1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H17Cl2N3O2/c1-30-23-12-15(9-10-22(23)31-14-17-18(25)5-4-6-19(17)26)11-16(13-27)24-28-20-7-2-3-8-21(20)29-24/h2-12H,14H2,1H3,(H,28,29)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.325 g/mol  logS: -7.60788  SlogP: 6.78788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320695  Sterimol/B1: 2.27684  Sterimol/B2: 3.54811  Sterimol/B3: 5.76882
  Sterimol/B4: 8.27979  Sterimol/L: 22.1672 
 
 Surface and Volume Properties
  Accessible surface: 727.758  Positive charged surface: 368.982  Negative charged surface: 358.776  Volume: 401.625
  Hydrophobic surface: 621.132  Hydrophilic surface: 106.626
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.