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PUBCHEM-ZINC05361812

 MMsINC code: MMs03248846
Type: Neutral
Formula: C19H20ClN3O3
SMILES:   Clc1cc(C(=O)NN\C(=C/C(=O)Nc2cc(cc(c2)C)C)\C)c(O)cc1
InChI:   InChI=1/C19H20ClN3O3/c1-11-6-12(2)8-15(7-11)21-18(25)9-13(3)22-23-19(26)16-10-14(20)4-5-17(16)24/h4-10,22,24H,1-3H3,(H,21,25)(H,23,26)/b13-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.84 g/mol  logS: -5.12364  SlogP: 3.43934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539503  Sterimol/B1: 2.28183  Sterimol/B2: 2.28547  Sterimol/B3: 5.69847
  Sterimol/B4: 8.49052  Sterimol/L: 19.0333 
 
 Surface and Volume Properties
  Accessible surface: 660.93  Positive charged surface: 353.849  Negative charged surface: 307.081  Volume: 347.375
  Hydrophobic surface: 540.311  Hydrophilic surface: 120.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03248847
PUBCHEM-ZINC05361812