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NCID-ZINC01616799

 MMsINC code: MMs02266169
Type: Neutral
Formula: C18H21F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)c2nc(nc(c2)CCCCCC)N)ccc1
InChI:   InChI=1/C18H21F3N4O/c1-2-3-4-5-8-14-11-15(25-17(22)24-14)16(26)23-13-9-6-7-12(10-13)18(19,20)21/h6-7,9-11H,2-5,8H2,1H3,(H,23,26)(H2,22,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.387 g/mol  logS: -6.36586  SlogP: 4.76417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457695  Sterimol/B1: 3.03704  Sterimol/B2: 3.75695  Sterimol/B3: 5.26651
  Sterimol/B4: 6.43387  Sterimol/L: 21.1502 
 
 Surface and Volume Properties
  Accessible surface: 656.444  Positive charged surface: 392.629  Negative charged surface: 263.814  Volume: 331.75
  Hydrophobic surface: 381.733  Hydrophilic surface: 274.711
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.