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PEAKDALE-ZINC01498589

MMsINC code: MMs02610873

Type: Neutral
Formula: C21H21FN4
SMILES:   Fc1ccc(cc1)-c1nc(nc(NC2CCCCC2)c1)-c1cccnc1
InChI:   InChI=1/C21H21FN4/c22-17-10-8-15(9-11-17)19-13-20(24-18-6-2-1-3-7-18)26-21(25-19)16-5-4-12-23-14-16/h4-5,8-14,18H,1-3,6-7H2,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.8687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.425 g/mol  logS: -5.98428  SlogP: 5.0893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410166  Sterimol/B1: 3.44324  Sterimol/B2: 3.54445  Sterimol/B3: 3.83237
  Sterimol/B4: 10.0523  Sterimol/L: 16.1284 
 
 Surface and Volume Properties
  Accessible surface: 615.364  Positive charged surface: 393.692  Negative charged surface: 210.6  Volume: 342.375
  Hydrophobic surface: 546.661  Hydrophilic surface: 68.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1

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Ions/Tautomers related molecules: no related molecules available.