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ASINEX-ZINC01349210

 MMsINC code: MMs00242535
Type: Neutral
Formula: C18H23FN7+
SMILES:   Fc1ccccc1Cn1nnc2c1nc(nc2NCC[NH+]1CCCC1)C
InChI:   InChI=1/C18H22FN7/c1-13-21-17(20-8-11-25-9-4-5-10-25)16-18(22-13)26(24-23-16)12-14-6-2-3-7-15(14)19/h2-3,6-7H,4-5,8-12H2,1H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.429 g/mol  logS: -3.3068  SlogP: 1.07412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590491  Sterimol/B1: 2.12387  Sterimol/B2: 4.16584  Sterimol/B3: 4.28486
  Sterimol/B4: 7.8928  Sterimol/L: 18.3876 
 
 Surface and Volume Properties
  Accessible surface: 642.562  Positive charged surface: 456.443  Negative charged surface: 186.118  Volume: 344.5
  Hydrophobic surface: 509.357  Hydrophilic surface: 133.205
 
 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


MMs00242536
ASINEX-ZINC01349210