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ENAMINE-ZINC06728759

 MMsINC code: MMs01695266
Type: Ionized
Formula: C17H20FN4O+
SMILES:   Fc1ccc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C17H19FN4O/c18-14-4-6-15(7-5-14)20-17(23)13-21-9-11-22(12-10-21)16-3-1-2-8-19-16/h1-8H,9-13H2,(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.372 g/mol  logS: -2.67916  SlogP: 0.5643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470377  Sterimol/B1: 2.44801  Sterimol/B2: 2.52317  Sterimol/B3: 4.67299
  Sterimol/B4: 5.29838  Sterimol/L: 19.4385 
 
 Surface and Volume Properties
  Accessible surface: 583.266  Positive charged surface: 399.749  Negative charged surface: 183.517  Volume: 308.875
  Hydrophobic surface: 498.08  Hydrophilic surface: 85.186
 
 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:


MMs01695265
ENAMINE-ZINC06728759