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IFLAB-ZINC04315259

 MMsINC code: MMs02039329
Type: Ionized
Formula: C21H22F3N4O+
SMILES:   FC(F)(F)c1cc(NC(=O)C[NH+]2CCC(CC2)c2[nH]c3c(n2)cccc3)ccc1
InChI:   InChI=1/C21H21F3N4O/c22-21(23,24)15-4-3-5-16(12-15)25-19(29)13-28-10-8-14(9-11-28)20-26-17-6-1-2-7-18(17)27-20/h1-7,12,14H,8-11,13H2,(H,25,29)(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.428 g/mol  logS: -5.02485  SlogP: 3.2942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299268  Sterimol/B1: 3.1226  Sterimol/B2: 3.29325  Sterimol/B3: 3.70251
  Sterimol/B4: 6.90768  Sterimol/L: 20.5899 
 
 Surface and Volume Properties
  Accessible surface: 670.623  Positive charged surface: 377.435  Negative charged surface: 293.188  Volume: 367.25
  Hydrophobic surface: 471.162  Hydrophilic surface: 199.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02039328
IFLAB-ZINC04315259