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MAYBRIDGE-ZINC04324792

 MMsINC code: MMs02166898
Type: Ionized
Formula: C18H21F3N5O+
SMILES:   FC(F)(F)c1nc(ncc1)N1CC[NH+](CC1)CCNC(=O)c1ccccc1
InChI:   InChI=1/C18H20F3N5O/c19-18(20,21)15-6-7-23-17(24-15)26-12-10-25(11-13-26)9-8-22-16(27)14-4-2-1-3-5-14/h1-7H,8-13H2,(H,22,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.394 g/mol  logS: -3.98917  SlogP: 0.9418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275379  Sterimol/B1: 2.79017  Sterimol/B2: 3.78751  Sterimol/B3: 3.98818
  Sterimol/B4: 4.30794  Sterimol/L: 21.0023 
 
 Surface and Volume Properties
  Accessible surface: 651.872  Positive charged surface: 416.91  Negative charged surface: 234.962  Volume: 342.5
  Hydrophobic surface: 449.606  Hydrophilic surface: 202.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02166897
MAYBRIDGE-ZINC04324792