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PUBCHEM-ZINC03648241

 MMsINC code: MMs03033413
Type: Neutral
Formula: C25H19FN2O2
SMILES:   Fc1ccc(OCCn2cc(c3c2cccc3)\C=C\2/c3c(NC/2=O)cccc3)cc1
InChI:   InChI=1/C25H19FN2O2/c26-18-9-11-19(12-10-18)30-14-13-28-16-17(20-5-2-4-8-24(20)28)15-22-21-6-1-3-7-23(21)27-25(22)29/h1-12,15-16H,13-14H2,(H,27,29)/b22-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.437 g/mol  logS: -6.31629  SlogP: 5.6185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120928  Sterimol/B1: 2.52778  Sterimol/B2: 3.58617  Sterimol/B3: 5.67082
  Sterimol/B4: 9.7399  Sterimol/L: 17.3247 
 
 Surface and Volume Properties
  Accessible surface: 656.58  Positive charged surface: 356.872  Negative charged surface: 295.569  Volume: 374.875
  Hydrophobic surface: 565.277  Hydrophilic surface: 91.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.