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ASINEX-ZINC04849733

 MMsINC code: MMs00380271
Type: Ionized
Formula: C20H28FN6O+
SMILES:   Fc1ccc(cc1)C([NH+]1CCC(CC1)C(=O)N)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H27FN6O/c21-16-8-6-14(7-9-16)18(26-12-10-15(11-13-26)19(22)28)20-23-24-25-27(20)17-4-2-1-3-5-17/h6-9,15,17-18H,1-5,10-13H2,(H2,22,28)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -3.02979  SlogP: 1.378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107657  Sterimol/B1: 2.4876  Sterimol/B2: 4.89092  Sterimol/B3: 6.1311
  Sterimol/B4: 6.83712  Sterimol/L: 16.6869 
 
 Surface and Volume Properties
  Accessible surface: 630.879  Positive charged surface: 418.942  Negative charged surface: 177.995  Volume: 375.875
  Hydrophobic surface: 491.08  Hydrophilic surface: 139.799
 
 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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MMs00380270
ASINEX-ZINC04849733