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ASINEX-ZINC04895223

 MMsINC code: MMs00397611
Type: Ionized
Formula: C21H23F3N5O+
SMILES:   FC(F)(F)c1cc2nnn(c2cc1)C1CC[NH+](CC1)CC(=O)NCc1ccccc1
InChI:   InChI=1/C21H22F3N5O/c22-21(23,24)16-6-7-19-18(12-16)26-27-29(19)17-8-10-28(11-9-17)14-20(30)25-13-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.443 g/mol  logS: -4.47357  SlogP: 2.6597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378632  Sterimol/B1: 3.12939  Sterimol/B2: 3.33739  Sterimol/B3: 4.30932
  Sterimol/B4: 5.47188  Sterimol/L: 22.2723 
 
 Surface and Volume Properties
  Accessible surface: 698.993  Positive charged surface: 382.97  Negative charged surface: 316.023  Volume: 379
  Hydrophobic surface: 475.685  Hydrophilic surface: 223.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00397610
ASINEX-ZINC04895223