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MAYBRIDGE-ZINC04302758

 MMsINC code: MMs02164746
Type: Neutral
Formula: C22H22FN3O
SMILES:   Fc1ccc(cc1)C(=O)C1CCN(CC1)Cc1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C22H22FN3O/c23-20-8-6-17(7-9-20)22(27)18-10-12-26(13-11-18)15-19-14-24-25-21(19)16-4-2-1-3-5-16/h1-9,14,18H,10-13,15H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.436 g/mol  logS: -4.79064  SlogP: 4.5771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109071  Sterimol/B1: 2.53813  Sterimol/B2: 3.90773  Sterimol/B3: 4.33678
  Sterimol/B4: 8.49283  Sterimol/L: 16.2195 
 
 Surface and Volume Properties
  Accessible surface: 618.665  Positive charged surface: 371.575  Negative charged surface: 247.09  Volume: 354.625
  Hydrophobic surface: 502.356  Hydrophilic surface: 116.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02164747
MAYBRIDGE-ZINC04302758