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ASINEX-ZINC04343462

 MMsINC code: MMs00326352
Type: Neutral
Formula: C15H19FN3+
SMILES:   Fc1ccc(-n2ncc3c2CC(CC3[NH3+])(C)C)cc1
InChI:   InChI=1/C15H18FN3/c1-15(2)7-13(17)12-9-18-19(14(12)8-15)11-5-3-10(16)4-6-11/h3-6,9,13H,7-8,17H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.336 g/mol  logS: -3.24507  SlogP: 2.36227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100535  Sterimol/B1: 2.29288  Sterimol/B2: 2.77293  Sterimol/B3: 4.08451
  Sterimol/B4: 7.73018  Sterimol/L: 13.2656 
 
 Surface and Volume Properties
  Accessible surface: 478.993  Positive charged surface: 320.138  Negative charged surface: 158.855  Volume: 260.25
  Hydrophobic surface: 368.634  Hydrophilic surface: 110.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00326353
ASINEX-ZINC04343462