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PUBCHEM-ZINC03648194

 MMsINC code: MMs03033407
Type: Neutral
Formula: C25H19FN2O2
SMILES:   Fc1ccccc1OCCn1cc(c2c1cccc2)\C=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C25H19FN2O2/c26-21-9-3-6-12-24(21)30-14-13-28-16-17(18-7-2-5-11-23(18)28)15-20-19-8-1-4-10-22(19)27-25(20)29/h1-12,15-16H,13-14H2,(H,27,29)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.931 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: 0.121933  Sterimol/B1: 2.52763  Sterimol/B2: 3.5486  Sterimol/B3: 5.68385
  Sterimol/B4: 9.7536  Sterimol/L: 17.0784 
 
 Surface and Volume Properties
  Accessible surface: 655.939  Positive charged surface: 358.015  Negative charged surface: 293.786  Volume: 375.25
  Hydrophobic surface: 566.045  Hydrophilic surface: 89.894
 
 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.