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NCID-ZINC05607559

 MMsINC code: MMs02480047
Type: Ionized
Formula: C21H24F3N4O3+
SMILES:   FC(F)(F)C(=O)NC(CCCNC(=[NH2+])N)C(OC(c1ccccc1)c1ccccc1)=O
InChI:   InChI=1/C21H23F3N4O3/c22-21(23,24)19(30)28-16(12-7-13-27-20(25)26)18(29)31-17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2,(H,28,30)(H4,25,26,27)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.442 g/mol  logS: -5.48976  SlogP: 1.3253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186439  Sterimol/B1: 4.43233  Sterimol/B2: 4.60052  Sterimol/B3: 5.8716
  Sterimol/B4: 8.41262  Sterimol/L: 16.5228 
 
 Surface and Volume Properties
  Accessible surface: 722.339  Positive charged surface: 407.68  Negative charged surface: 314.659  Volume: 397.5
  Hydrophobic surface: 409.96  Hydrophilic surface: 312.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs02480046
NCID-ZINC05607559