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ENAMINE-ZINC06510546

 MMsINC code: MMs01667054
Type: Neutral
Formula: C22H22FN3O2
SMILES:   Fc1ccc(cc1)C(N1CCOCC1)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)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.435 g/mol  logS: -4.52472  SlogP: 3.2727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734068  Sterimol/B1: 2.63803  Sterimol/B2: 5.08889  Sterimol/B3: 5.32609
  Sterimol/B4: 5.89199  Sterimol/L: 17.3202 
 
 Surface and Volume Properties
  Accessible surface: 633.116  Positive charged surface: 402.315  Negative charged surface: 225.668  Volume: 359.875
  Hydrophobic surface: 560.299  Hydrophilic surface: 72.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01667055
ENAMINE-ZINC06510546