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ASINEX-ZINC04985322

 MMsINC code: MMs00422596
Type: Neutral
Formula: C18H23FN7+
SMILES:   Fc1ccccc1Cn1nnc2c1ncnc2NCC[NH+]1CCCCC1
InChI:   InChI=1/C18H22FN7/c19-15-7-3-2-6-14(15)12-26-18-16(23-24-26)17(21-13-22-18)20-8-11-25-9-4-1-5-10-25/h2-3,6-7,13H,1,4-5,8-12H2,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.429 g/mol  logS: -3.51628  SlogP: 1.1558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628722  Sterimol/B1: 2.40796  Sterimol/B2: 4.41435  Sterimol/B3: 4.57442
  Sterimol/B4: 6.30176  Sterimol/L: 18.631 
 
 Surface and Volume Properties
  Accessible surface: 623.733  Positive charged surface: 453.627  Negative charged surface: 170.106  Volume: 341.875
  Hydrophobic surface: 474.308  Hydrophilic surface: 149.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs00422597
ASINEX-ZINC04985322