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ASINEX-ZINC04882326

 MMsINC code: MMs00393063
Type: Neutral
Formula: C22H26FN3O
SMILES:   Fc1cc(NC(=O)NC2CC3N(C(C2)CCC3)Cc2ccccc2)ccc1
InChI:   InChI=1/C22H26FN3O/c23-17-8-4-9-18(12-17)24-22(27)25-19-13-20-10-5-11-21(14-19)26(20)15-16-6-2-1-3-7-16/h1-4,6-9,12,19-21H,5,10-11,13-15H2,(H2,24,25,27)/t19-,20+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.468 g/mol  logS: -4.69549  SlogP: 4.7993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842476  Sterimol/B1: 2.59289  Sterimol/B2: 2.92662  Sterimol/B3: 4.71056
  Sterimol/B4: 9.10219  Sterimol/L: 17.0527 
 
 Surface and Volume Properties
  Accessible surface: 632.909  Positive charged surface: 403.987  Negative charged surface: 228.922  Volume: 359.375
  Hydrophobic surface: 569.376  Hydrophilic surface: 63.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00393064
ASINEX-ZINC04882326