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ASINEX-ZINC04849985

 MMsINC code: MMs00380857
Type: Ionized
Formula: C19H26FN6O+
SMILES:   Fc1ccccc1C([NH+]1CCC(CC1)C(=O)N)c1nnnn1C1CCCC1
InChI:   InChI=1/C19H25FN6O/c20-16-8-4-3-7-15(16)17(25-11-9-13(10-12-25)18(21)27)19-22-23-24-26(19)14-5-1-2-6-14/h3-4,7-8,13-14,17H,1-2,5-6,9-12H2,(H2,21,27)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -2.51457  SlogP: 0.9879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989497  Sterimol/B1: 3.05255  Sterimol/B2: 3.37452  Sterimol/B3: 4.95769
  Sterimol/B4: 8.4406  Sterimol/L: 16.4785 
 
 Surface and Volume Properties
  Accessible surface: 604.795  Positive charged surface: 394.441  Negative charged surface: 177.479  Volume: 357.25
  Hydrophobic surface: 468.612  Hydrophilic surface: 136.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00380856
ASINEX-ZINC04849985