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PUBCHEM-ZINC02883140

 MMsINC code: MMs02953131
Type: Ionized
Formula: C25H16FN2O2-
SMILES:   Fc1ccc(cc1)Cn1cc(c2c1cccc2)\C=C(/C#N)\c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C25H17FN2O2/c26-22-11-5-17(6-12-22)15-28-16-21(23-3-1-2-4-24(23)28)13-20(14-27)18-7-9-19(10-8-18)25(29)30/h1-13,16H,15H2,(H,29,30)/p-1/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.413 g/mol  logS: -6.49576  SlogP: 4.52278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903461  Sterimol/B1: 2.40784  Sterimol/B2: 3.07044  Sterimol/B3: 5.93996
  Sterimol/B4: 9.92951  Sterimol/L: 18.0406 
 
 Surface and Volume Properties
  Accessible surface: 665.96  Positive charged surface: 300.399  Negative charged surface: 360.149  Volume: 376.25
  Hydrophobic surface: 499.369  Hydrophilic surface: 166.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02953130
PUBCHEM-ZINC02883140