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ASINEX-ZINC04968337

 MMsINC code: MMs00417269
Type: Ionized
Formula: C21H23F3N5O+
SMILES:   FC(F)(F)c1cc(ccc1)C([NH+]1CCC(O)CC1)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C21H22F3N5O/c22-21(23,24)17-8-4-7-16(13-17)19(28-11-9-18(30)10-12-28)20-25-26-27-29(20)14-15-5-2-1-3-6-15/h1-8,13,18-19,30H,9-12,14H2/p+1/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.443 g/mol  logS: -3.85054  SlogP: 2.5426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.390045  Sterimol/B1: 2.80839  Sterimol/B2: 3.32423  Sterimol/B3: 7.6945
  Sterimol/B4: 8.90215  Sterimol/L: 13.8199 
 
 Surface and Volume Properties
  Accessible surface: 623.736  Positive charged surface: 322.841  Negative charged surface: 268.424  Volume: 378.5
  Hydrophobic surface: 428.258  Hydrophilic surface: 195.478
 
 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:


MMs00417268
ASINEX-ZINC04968337