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ENAMINE-ZINC06510547

 MMsINC code: MMs01667056
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.538 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: 0.0846268  Sterimol/B1: 3.69078  Sterimol/B2: 4.70818  Sterimol/B3: 5.20045
  Sterimol/B4: 5.81748  Sterimol/L: 18.3354 
 
 Surface and Volume Properties
  Accessible surface: 635.82  Positive charged surface: 398.581  Negative charged surface: 232.428  Volume: 359.625
  Hydrophobic surface: 561.466  Hydrophilic surface: 74.354
 
 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


MMs01667057
ENAMINE-ZINC06510547