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PUBCHEM-ZINC02834435

 MMsINC code: MMs02933686
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(C)c1ccc(NC(=O)\C(=C/c2cc(n(c2C)-c2cc(ccc2)C(O)=O)C)\C#N)cc
1
InChI:   InChI=1/C24H21N3O4/c1-15-11-18(16(2)27(15)21-6-4-5-17(13-21)24(29)30)12-19(14-25)23(28)26-20-7-9-22(31-3)10-8-20/h4-13H,1-3H3,(H,26,28)(H,29,30)/b19-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -5.0553  SlogP: 4.34662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998465  Sterimol/B1: 2.47222  Sterimol/B2: 5.48268  Sterimol/B3: 6.44739
  Sterimol/B4: 8.21845  Sterimol/L: 18.1219 
 
 Surface and Volume Properties
  Accessible surface: 703.439  Positive charged surface: 429.353  Negative charged surface: 274.085  Volume: 396.75
  Hydrophobic surface: 504.144  Hydrophilic surface: 199.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02933687
PUBCHEM-ZINC02834435