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ASINEX-ZINC04985420

 MMsINC code: MMs00422650
Type: Neutral
Formula: C18H23FN6O
SMILES:   Fc1ccccc1Cn1nnc2c1nc(nc2NCCCCCO)CC
InChI:   InChI=1/C18H23FN6O/c1-2-15-21-17(20-10-6-3-7-11-26)16-18(22-15)25(24-23-16)12-13-8-4-5-9-14(13)19/h4-5,8-9,26H,2-3,6-7,10-12H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.421 g/mol  logS: -3.48546  SlogP: 2.81197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604577  Sterimol/B1: 2.57456  Sterimol/B2: 4.01354  Sterimol/B3: 4.20697
  Sterimol/B4: 8.12691  Sterimol/L: 19.5771 
 
 Surface and Volume Properties
  Accessible surface: 651.375  Positive charged surface: 454.284  Negative charged surface: 197.092  Volume: 343.5
  Hydrophobic surface: 473.266  Hydrophilic surface: 178.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.