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ENAMINE-ZINC06510546

 MMsINC code: MMs01667055
Type: Ionized
Formula: C22H23FN3O2+
SMILES:   Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C22H22FN3O2/c23-18-8-5-17(6-9-18)21(26-11-13-28-14-12-26)15-24-22(27)20-10-7-16-3-1-2-4-19(16)25-20/h1-10,21H,11-15H2,(H,24,27)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.443 g/mol  logS: -4.50033  SlogP: 1.8556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999386  Sterimol/B1: 3.3528  Sterimol/B2: 4.56011  Sterimol/B3: 4.60645
  Sterimol/B4: 6.49822  Sterimol/L: 17.5839 
 
 Surface and Volume Properties
  Accessible surface: 641.214  Positive charged surface: 414.654  Negative charged surface: 222.021  Volume: 369.25
  Hydrophobic surface: 561.438  Hydrophilic surface: 79.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01667054
ENAMINE-ZINC06510546