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CHEMBRIDGE-ZINC01156509

 MMsINC code: MMs00674410
Type: Tautomer
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)=159.979 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: 0.0480728  Sterimol/B1: 2.95398  Sterimol/B2: 3.60702  Sterimol/B3: 3.75178
  Sterimol/B4: 8.94155  Sterimol/L: 17.9939 
 
 Surface and Volume Properties
  Accessible surface: 613.423  Positive charged surface: 275.949  Negative charged surface: 337.474  Volume: 339.5
  Hydrophobic surface: 548.808  Hydrophilic surface: 64.615
 
 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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Parent related molecule:


MMs00674409
CHEMBRIDGE-ZINC01156509