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PEAKDALE-ZINC01498822

 MMsINC code: MMs02611045
Type: Neutral
Formula: C21H19F3N4O
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc(nc(N2CCC(O)CC2)c1)-c1ccncc1
InChI:   InChI=1/C21H19F3N4O/c22-21(23,24)16-3-1-2-15(12-16)18-13-19(28-10-6-17(29)7-11-28)27-20(26-18)14-4-8-25-9-5-14/h1-5,8-9,12-13,17,29H,6-7,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.404 g/mol  logS: -5.7555  SlogP: 4.497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252727  Sterimol/B1: 2.55978  Sterimol/B2: 3.11054  Sterimol/B3: 3.16814
  Sterimol/B4: 11.2035  Sterimol/L: 16.7599 
 
 Surface and Volume Properties
  Accessible surface: 627.674  Positive charged surface: 359.375  Negative charged surface: 258.288  Volume: 352.375
  Hydrophobic surface: 424.131  Hydrophilic surface: 203.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.