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CHEMBRIDGE-ZINC04512736

 MMsINC code: MMs00770559
Type: Neutral
Formula: C24H18ClN3O
SMILES:   Clc1cc(ccc1)COc1ccccc1\C=C(/C#N)\c1nc2c(n1C)cccc2
InChI:   InChI=1/C24H18ClN3O/c1-28-22-11-4-3-10-21(22)27-24(28)19(15-26)14-18-8-2-5-12-23(18)29-16-17-7-6-9-20(25)13-17/h2-14H,16H2,1H3/b19-14-

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Potential Energy
Epot(MMFF94)=121.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.881 g/mol  logS: -6.71722  SlogP: 6.49548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122913  Sterimol/B1: 3.15856  Sterimol/B2: 3.44287  Sterimol/B3: 5.14297
  Sterimol/B4: 8.79933  Sterimol/L: 18.0451 
 
 Surface and Volume Properties
  Accessible surface: 667.982  Positive charged surface: 357.833  Negative charged surface: 310.149  Volume: 379.625
  Hydrophobic surface: 594.081  Hydrophilic surface: 73.901
 
 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: no related molecules available.