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PUBCHEM-ZINC05834369

 MMsINC code: MMs03407165
Type: Ionized
Formula: C18H23F2N4O3+
SMILES:   Fc1cc2c(N(C=C(C(=O)[O-])C2=O)C(CF)(C)C)cc1N1CC([NH3+])C([NH3
+])C1
InChI:   InChI=1/C18H22F2N4O3/c1-18(2,8-19)24-5-10(17(26)27)16(25)9-3-11(20)15(4-14(9)24)23-6-12(21)13(22)7-23/h3-5,12-13H,6-8,21-22H2,1-2H3,(H,26,27)/p+1/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.403 g/mol  logS: -2.98777  SlogP: -1.7487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0573801  Sterimol/B1: 2.33592  Sterimol/B2: 2.95295  Sterimol/B3: 5.02665
  Sterimol/B4: 7.54783  Sterimol/L: 16.2908 
 
 Surface and Volume Properties
  Accessible surface: 593.477  Positive charged surface: 390.512  Negative charged surface: 202.966  Volume: 337.75
  Hydrophobic surface: 271.611  Hydrophilic surface: 321.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  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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Parent related molecule:


MMs03407164
PUBCHEM-ZINC05834369