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ASINEX-ZINC04850224

 MMsINC code: MMs00381378
Type: Neutral
Formula: C21H25FN6O2
SMILES:   Fc1ccccc1C(N1CCN(CC1)C(=O)c1occc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C21H25FN6O2/c1-21(2,3)28-19(23-24-25-28)18(15-7-4-5-8-16(15)22)26-10-12-27(13-11-26)20(29)17-9-6-14-30-17/h4-9,14,18H,10-13H2,1-3H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.469 g/mol  logS: -3.71214  SlogP: 3.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163973  Sterimol/B1: 2.87914  Sterimol/B2: 4.44579  Sterimol/B3: 6.13743
  Sterimol/B4: 6.90708  Sterimol/L: 16.9462 
 
 Surface and Volume Properties
  Accessible surface: 636.162  Positive charged surface: 357.28  Negative charged surface: 246.354  Volume: 378.375
  Hydrophobic surface: 528.337  Hydrophilic surface: 107.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00381379
ASINEX-ZINC04850224