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MAYBRIDGE-ZINC04302807

 MMsINC code: MMs02164769
Type: Ionized
Formula: C20H22F3N5+2
SMILES:   FC(F)(F)c1ccc([nH+]c1)N1CCN(CC1)Cc1[nH+]c([nH]c1)-c1ccccc1
InChI:   InChI=1/C20H20F3N5/c21-20(22,23)16-6-7-18(24-12-16)28-10-8-27(9-11-28)14-17-13-25-19(26-17)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2,(H,25,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.425 g/mol  logS: -4.63061  SlogP: 3.2288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742849  Sterimol/B1: 2.36091  Sterimol/B2: 3.7576  Sterimol/B3: 4.15231
  Sterimol/B4: 7.91027  Sterimol/L: 19.2009 
 
 Surface and Volume Properties
  Accessible surface: 650.749  Positive charged surface: 432.005  Negative charged surface: 218.744  Volume: 355.875
  Hydrophobic surface: 438.658  Hydrophilic surface: 212.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:


MMs02164766
MAYBRIDGE-ZINC04302807