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ENAMINE-ZINC06862730

 MMsINC code: MMs01707509
Type: Neutral
Formula: C18H25F3N3O3+
SMILES:   Fc1c(F)c(F)ccc1NC(=O)C[NH+](C(C(=O)N1CC(OC(C1)C)C)C)C
InChI:   InChI=1/C18H24F3N3O3/c1-10-7-24(8-11(2)27-10)18(26)12(3)23(4)9-15(25)22-14-6-5-13(19)16(20)17(14)21/h5-6,10-12H,7-9H2,1-4H3,(H,22,25)/p+1/t10-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.41 g/mol  logS: -3.6851  SlogP: 0.5814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097801  Sterimol/B1: 2.14356  Sterimol/B2: 4.55192  Sterimol/B3: 4.55851
  Sterimol/B4: 7.49023  Sterimol/L: 18.04 
 
 Surface and Volume Properties
  Accessible surface: 641.049  Positive charged surface: 413.85  Negative charged surface: 227.199  Volume: 352.375
  Hydrophobic surface: 498.408  Hydrophilic surface: 142.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01707510
ENAMINE-ZINC06862730