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ASINEX-ZINC04873315

 MMsINC code: MMs00391153
Type: Ionized
Formula: C21H24FN6O+
SMILES:   Fc1ccc(cc1)C([NH+]1CCC(CC1)C(=O)N)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C21H23FN6O/c22-18-8-6-16(7-9-18)19(27-12-10-17(11-13-27)20(23)29)21-24-25-26-28(21)14-15-4-2-1-3-5-15/h1-9,17,19H,10-14H2,(H2,23,29)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.462 g/mol  logS: -3.32655  SlogP: 1.092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247598  Sterimol/B1: 2.63839  Sterimol/B2: 2.91165  Sterimol/B3: 7.35168
  Sterimol/B4: 10.7382  Sterimol/L: 13.9544 
 
 Surface and Volume Properties
  Accessible surface: 625.463  Positive charged surface: 368.486  Negative charged surface: 224.082  Volume: 376.5
  Hydrophobic surface: 474.063  Hydrophilic surface: 151.4
 
 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:


MMs00391152
ASINEX-ZINC04873315