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ENAMINE-ZINC06654447

 MMsINC code: MMs01694358
Type: Ionized
Formula: C18H20F3N4O+
SMILES:   FC(F)(F)c1ccc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C18H19F3N4O/c19-18(20,21)14-4-6-15(7-5-14)23-17(26)13-24-9-11-25(12-10-24)16-3-1-2-8-22-16/h1-8H,9-13H2,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.379 g/mol  logS: -3.44073  SlogP: 1.7555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384205  Sterimol/B1: 2.41647  Sterimol/B2: 2.4879  Sterimol/B3: 4.6683
  Sterimol/B4: 5.38948  Sterimol/L: 20.3817 
 
 Surface and Volume Properties
  Accessible surface: 621.951  Positive charged surface: 380.988  Negative charged surface: 240.963  Volume: 330.125
  Hydrophobic surface: 438.966  Hydrophilic surface: 182.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01694357
ENAMINE-ZINC06654447