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ASINEX-ZINC04847666

 MMsINC code: MMs00377712
Type: Neutral
Formula: C19H27FN5+
SMILES:   Fc1ccc(cc1)C([NH+]1CCC(CC1)C)c1nnnn1C1CCCC1
InChI:   InChI=1/C19H26FN5/c1-14-10-12-24(13-11-14)18(15-6-8-16(20)9-7-15)19-21-22-23-25(19)17-4-2-3-5-17/h6-9,14,17-18H,2-5,10-13H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.458 g/mol  logS: -3.19652  SlogP: 2.5225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11296  Sterimol/B1: 3.35549  Sterimol/B2: 3.50759  Sterimol/B3: 4.67605
  Sterimol/B4: 8.19705  Sterimol/L: 15.7729 
 
 Surface and Volume Properties
  Accessible surface: 594.836  Positive charged surface: 403.166  Negative charged surface: 157.915  Volume: 342.75
  Hydrophobic surface: 540.383  Hydrophilic surface: 54.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00377713
ASINEX-ZINC04847666