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CHEMBRIDGE-ZINC01156509

 MMsINC code: MMs00674409
Type: Neutral
Formula: C22H15ClN2O2
SMILES:   Clc1ccc(N\C=C\2/c3c(cccc3)C(=O)N(C/2=O)c2ccccc2)cc1
InChI:   InChI=1/C22H15ClN2O2/c23-15-10-12-16(13-11-15)24-14-20-18-8-4-5-9-19(18)21(26)25(22(20)27)17-6-2-1-3-7-17/h1-14,24H/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.827 g/mol  logS: -6.36584  SlogP: 4.98  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381949  Sterimol/B1: 2.31784  Sterimol/B2: 3.41342  Sterimol/B3: 3.48953
  Sterimol/B4: 10.4997  Sterimol/L: 16.7273 
 
 Surface and Volume Properties
  Accessible surface: 615.574  Positive charged surface: 278.475  Negative charged surface: 337.099  Volume: 343.25
  Hydrophobic surface: 559.814  Hydrophilic surface: 55.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs00674410
CHEMBRIDGE-ZINC01156509