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PEAKDALE-ZINC01498564

 MMsINC code: MMs02610854
Type: Neutral
Formula: C25H20FN5
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCc2c3c([nH]c2)cccc3)c1)-c1ncccc1
InChI:   InChI=1/C25H20FN5/c26-19-10-8-17(9-11-19)23-15-24(31-25(30-23)22-7-3-4-13-27-22)28-14-12-18-16-29-21-6-2-1-5-20(18)21/h1-11,13,15-16,29H,12,14H2,(H,28,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.468 g/mol  logS: -6.60121  SlogP: 5.48057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642753  Sterimol/B1: 2.56269  Sterimol/B2: 5.72454  Sterimol/B3: 6.84875
  Sterimol/B4: 8.66301  Sterimol/L: 18.6835 
 
 Surface and Volume Properties
  Accessible surface: 714.79  Positive charged surface: 416.409  Negative charged surface: 288.264  Volume: 393.875
  Hydrophobic surface: 589.925  Hydrophilic surface: 124.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.