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PEAKDALE-ZINC01498615

 MMsINC code: MMs02610893
Type: Neutral
Formula: C25H20FN5
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCc2c3c([nH]c2)cccc3)c1)-c1ccncc1
InChI:   InChI=1/C25H20FN5/c26-20-7-5-17(6-8-20)23-15-24(31-25(30-23)18-9-12-27-13-10-18)28-14-11-19-16-29-22-4-2-1-3-21(19)22/h1-10,12-13,15-16,29H,11,14H2,(H,28,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1263 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: 0.065638  Sterimol/B1: 2.56291  Sterimol/B2: 6.16116  Sterimol/B3: 6.83875
  Sterimol/B4: 8.34157  Sterimol/L: 18.5468 
 
 Surface and Volume Properties
  Accessible surface: 706.426  Positive charged surface: 415.868  Negative charged surface: 275.578  Volume: 394.875
  Hydrophobic surface: 581.623  Hydrophilic surface: 124.803
 
 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.