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PEAKDALE-ZINC01498591

 MMsINC code: MMs02610875
Type: Neutral
Formula: C25H20FN5
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCc2c3c([nH]c2)cccc3)c1)-c1cccnc1
InChI:   InChI=1/C25H20FN5/c26-20-9-7-17(8-10-20)23-14-24(31-25(30-23)19-4-3-12-27-15-19)28-13-11-18-16-29-22-6-2-1-5-21(18)22/h1-10,12,14-16,29H,11,13H2,(H,28,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.468 g/mol  logS: -6.63241  SlogP: 5.48057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656793  Sterimol/B1: 2.56286  Sterimol/B2: 5.84161  Sterimol/B3: 6.84385
  Sterimol/B4: 8.56151  Sterimol/L: 18.6542 
 
 Surface and Volume Properties
  Accessible surface: 706.866  Positive charged surface: 414.191  Negative charged surface: 277.694  Volume: 392
  Hydrophobic surface: 581.877  Hydrophilic surface: 124.989
 
 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.