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ASINEX-ZINC04895225

 MMsINC code: MMs00397612
Type: Neutral
Formula: C21H22F3N5O
SMILES:   FC(F)(F)c1cc2nnn(c2cc1)C1CCN(CC1)CC(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C21H22F3N5O/c1-14-3-2-4-16(11-14)25-20(30)13-28-9-7-17(8-10-28)29-19-6-5-15(21(22,23)24)12-18(19)26-27-29/h2-6,11-12,17H,7-10,13H2,1H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.435 g/mol  logS: -5.02784  SlogP: 4.44112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500803  Sterimol/B1: 2.38208  Sterimol/B2: 3.38344  Sterimol/B3: 5.22926
  Sterimol/B4: 5.51139  Sterimol/L: 21.848 
 
 Surface and Volume Properties
  Accessible surface: 676.604  Positive charged surface: 373.036  Negative charged surface: 303.569  Volume: 372.75
  Hydrophobic surface: 484.823  Hydrophilic surface: 191.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00397613
ASINEX-ZINC04895225