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PUBCHEM-ZINC06235866

 MMsINC code: MMs03629015
Type: Neutral
Formula: C23H22N4O4
SMILES:   OC(=O)c1ccc(-n2c(C)c(cc2C)\C=N\NC(=O)c2cc(NC(=O)C)ccc2)cc1
InChI:   InChI=1/C23H22N4O4/c1-14-11-19(15(2)27(14)21-9-7-17(8-10-21)23(30)31)13-24-26-22(29)18-5-4-6-20(12-18)25-16(3)28/h4-13H,1-3H3,(H,25,28)(H,26,29)(H,30,31)/b24-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.50487  SlogP: 3.51464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189182  Sterimol/B1: 2.63634  Sterimol/B2: 3.44175  Sterimol/B3: 3.45898
  Sterimol/B4: 8.88066  Sterimol/L: 20.5775 
 
 Surface and Volume Properties
  Accessible surface: 728.359  Positive charged surface: 427.169  Negative charged surface: 301.191  Volume: 397.375
  Hydrophobic surface: 502.221  Hydrophilic surface: 226.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03629016
PUBCHEM-ZINC06235866