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PUBCHEM-ZINC05930834

 MMsINC code: MMs03449440
Type: Neutral
Formula: C25H19ClN2O2
SMILES:   Clc1n(c2c(cccc2)c1\C=C\1/c2cc(OC)c(cc2NC/1=O)C)-c1ccccc1
InChI:   InChI=1/C25H19ClN2O2/c1-15-12-21-18(14-23(15)30-2)20(25(29)27-21)13-19-17-10-6-7-11-22(17)28(24(19)26)16-8-4-3-5-9-16/h3-14H,1-2H3,(H,27,29)/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.892 g/mol  logS: -7.25685  SlogP: 6.09362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673397  Sterimol/B1: 2.71986  Sterimol/B2: 3.02222  Sterimol/B3: 4.81049
  Sterimol/B4: 8.03692  Sterimol/L: 17.6267 
 
 Surface and Volume Properties
  Accessible surface: 669.676  Positive charged surface: 394.696  Negative charged surface: 269.991  Volume: 389.5
  Hydrophobic surface: 614.041  Hydrophilic surface: 55.635
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.