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ENAMINE-ZINC03550882

 MMsINC code: MMs01503466
Type: Neutral
Formula: C13H18F3N3O3
SMILES:   FC(F)(F)CNC(=O)CN1C(=O)C2(NC1=O)CCCCC2C
InChI:   InChI=1/C13H18F3N3O3/c1-8-4-2-3-5-12(8)10(21)19(11(22)18-12)6-9(20)17-7-13(14,15)16/h8H,2-7H2,1H3,(H,17,20)(H,18,22)/t8-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.299 g/mol  logS: -2.96296  SlogP: 1.5855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712515  Sterimol/B1: 2.52564  Sterimol/B2: 3.86637  Sterimol/B3: 4.06203
  Sterimol/B4: 5.81735  Sterimol/L: 15.6305 
 
 Surface and Volume Properties
  Accessible surface: 502.916  Positive charged surface: 287.684  Negative charged surface: 215.232  Volume: 264
  Hydrophobic surface: 262.55  Hydrophilic surface: 240.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.