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CHEMBRIDGE-ZINC01191580

 MMsINC code: MMs00684854
Type: Ionized
Formula: C24H20N3O4-
SMILES:   O(C)c1ccc(NC(=O)\C(=C\c2cc(n(c2C)-c2cc(ccc2)C(=O)[O-])C)\C#N
)cc1
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)/p-1/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7496 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: 0.02545  Sterimol/B1: 2.43961  Sterimol/B2: 3.76731  Sterimol/B3: 4.00569
  Sterimol/B4: 6.6303  Sterimol/L: 23.5248 
 
 Surface and Volume Properties
  Accessible surface: 716.045  Positive charged surface: 383.899  Negative charged surface: 332.146  Volume: 399.625
  Hydrophobic surface: 509.552  Hydrophilic surface: 206.493
 
 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:


MMs00684853
CHEMBRIDGE-ZINC01191580