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ENAMINE-ZINC01385905

MMsINC code: MMs01239774

Type: Neutral
Formula: C22H18FN3O
SMILES:   Fc1ccccc1C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H18FN3O/c23-17-11-5-4-10-16(17)22(27)26-20(14-15-8-2-1-3-9-15)21-24-18-12-6-7-13-19(18)25-21/h1-13,20H,14H2,(H,24,25)(H,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.404 g/mol  logS: -5.67478  SlogP: 4.51127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940118  Sterimol/B1: 2.78447  Sterimol/B2: 3.72784  Sterimol/B3: 4.10688
  Sterimol/B4: 10.1998  Sterimol/L: 15.3012 
 
 Surface and Volume Properties
  Accessible surface: 619.765  Positive charged surface: 328.773  Negative charged surface: 290.992  Volume: 344.25
  Hydrophobic surface: 566.149  Hydrophilic surface: 53.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.