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ENAMINE-ZINC06587149

 MMsINC code: MMs01678888
Type: Neutral
Formula: C22H23FN4O2
SMILES:   Fc1ccccc1N1CCN(CC1)CC(=O)Nc1onc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C22H23FN4O2/c1-16-6-8-17(9-7-16)19-14-22(29-25-19)24-21(28)15-26-10-12-27(13-11-26)20-5-3-2-4-18(20)23/h2-9,14H,10-13,15H2,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=182.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.45 g/mol  logS: -5.47714  SlogP: 3.54982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189953  Sterimol/B1: 3.37733  Sterimol/B2: 3.41198  Sterimol/B3: 3.55227
  Sterimol/B4: 5.07433  Sterimol/L: 22.9411 
 
 Surface and Volume Properties
  Accessible surface: 686.672  Positive charged surface: 429.046  Negative charged surface: 257.626  Volume: 373.625
  Hydrophobic surface: 589.161  Hydrophilic surface: 97.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01678889
ENAMINE-ZINC06587149