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ENAMINE-ZINC06862732

 MMsINC code: MMs01707511
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5569 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: 0.0588834  Sterimol/B1: 2.30651  Sterimol/B2: 2.94832  Sterimol/B3: 4.82744
  Sterimol/B4: 6.56861  Sterimol/L: 18.8933 
 
 Surface and Volume Properties
  Accessible surface: 633.628  Positive charged surface: 405.788  Negative charged surface: 227.841  Volume: 354.375
  Hydrophobic surface: 487.111  Hydrophilic surface: 146.517
 
 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


MMs01707512
ENAMINE-ZINC06862732