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IBS-ZINC02237915

 MMsINC code: MMs01812365
Type: Ionized
Formula: C24H20N3O4-
SMILES:   O(C)c1ccc(NC(=O)\C(=C\c2cc(n(c2C)-c2ccc(cc2)C(=O)[O-])C)\C#N
)cc1
InChI:   InChI=1/C24H21N3O4/c1-15-12-18(16(2)27(15)21-8-4-17(5-9-21)24(29)30)13-19(14-25)23(28)26-20-6-10-22(31-3)11-7-20/h4-13H,1-3H3,(H,26,28)(H,29,30)/p-1/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.441 g/mol  logS: -5.31575  SlogP: 3.01192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160411  Sterimol/B1: 2.13338  Sterimol/B2: 2.43386  Sterimol/B3: 4.05432
  Sterimol/B4: 7.34551  Sterimol/L: 23.6359 
 
 Surface and Volume Properties
  Accessible surface: 715.495  Positive charged surface: 387.047  Negative charged surface: 328.448  Volume: 399.75
  Hydrophobic surface: 507.554  Hydrophilic surface: 207.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs01812364
IBS-ZINC02237915