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ASINEX-ZINC04968175

 MMsINC code: MMs00417026
Type: Neutral
Formula: C21H21F3N4O2
SMILES:   FC(F)(F)c1cc2nnn(c2cc1)C1CCN(CC1)CC(OCc1ccccc1)=O
InChI:   InChI=1/C21H21F3N4O2/c22-21(23,24)16-6-7-19-18(12-16)25-26-28(19)17-8-10-27(11-9-17)13-20(29)30-14-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2

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Potential Energy
Epot(MMFF94)=91.7164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.419 g/mol  logS: -4.73356  SlogP: 4.5038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0348392  Sterimol/B1: 3.47571  Sterimol/B2: 3.56355  Sterimol/B3: 3.80131
  Sterimol/B4: 4.5347  Sterimol/L: 22.7313 
 
 Surface and Volume Properties
  Accessible surface: 684.525  Positive charged surface: 362.401  Negative charged surface: 322.124  Volume: 369.5
  Hydrophobic surface: 490.496  Hydrophilic surface: 194.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00417027
ASINEX-ZINC04968175