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ASINEX-ZINC04399687

 MMsINC code: MMs00332746
Type: Neutral
Formula: C22H24FN5O
SMILES:   Fc1cc2nnn(c2cc1)C1CCN(CC1)CC(=O)N1CCCc2c1cccc2
InChI:   InChI=1/C22H24FN5O/c23-17-7-8-21-19(14-17)24-25-28(21)18-9-12-26(13-10-18)15-22(29)27-11-3-5-16-4-1-2-6-20(16)27/h1-2,4,6-8,14,18H,3,5,9-13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.466 g/mol  logS: -4.072  SlogP: 3.28217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475181  Sterimol/B1: 2.89183  Sterimol/B2: 3.09865  Sterimol/B3: 4.4238
  Sterimol/B4: 7.12864  Sterimol/L: 19.9617 
 
 Surface and Volume Properties
  Accessible surface: 654.729  Positive charged surface: 412.344  Negative charged surface: 242.385  Volume: 369.5
  Hydrophobic surface: 585.894  Hydrophilic surface: 68.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00332747
ASINEX-ZINC04399687