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PUBCHEM-ZINC02739439

 MMsINC code: MMs02914211
Type: Neutral
Formula: C18H22F2N4O2
SMILES:   FC(F)n1nc(C)c(C(=O)N2CCN(CC2)c2ccc(OC)cc2)c1C
InChI:   InChI=1/C18H22F2N4O2/c1-12-16(13(2)24(21-12)18(19)20)17(25)23-10-8-22(9-11-23)14-4-6-15(26-3)7-5-14/h4-7,18H,8-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.396 g/mol  logS: -2.38669  SlogP: 2.96154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981004  Sterimol/B1: 2.1761  Sterimol/B2: 2.67544  Sterimol/B3: 6.06767
  Sterimol/B4: 6.33782  Sterimol/L: 18.5257 
 
 Surface and Volume Properties
  Accessible surface: 599.557  Positive charged surface: 383.112  Negative charged surface: 216.445  Volume: 332
  Hydrophobic surface: 458.475  Hydrophilic surface: 141.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.