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ASINEX-ZINC04910345

 MMsINC code: MMs00403480
Type: Neutral
Formula: C22H25FN6O
SMILES:   Fc1ccccc1C(=O)NC1CCN(CC1)Cc1nnnn1CCc1ccccc1
InChI:   InChI=1/C22H25FN6O/c23-20-9-5-4-8-19(20)22(30)24-18-11-13-28(14-12-18)16-21-25-26-27-29(21)15-10-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,24,30)

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Potential Energy
Epot(MMFF94)=61.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.481 g/mol  logS: -3.54994  SlogP: 2.98207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580183  Sterimol/B1: 2.47877  Sterimol/B2: 3.88315  Sterimol/B3: 4.21972
  Sterimol/B4: 8.93732  Sterimol/L: 19.8949 
 
 Surface and Volume Properties
  Accessible surface: 699.349  Positive charged surface: 399.543  Negative charged surface: 266.031  Volume: 389.625
  Hydrophobic surface: 620.006  Hydrophilic surface: 79.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00403481
ASINEX-ZINC04910345