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ASINEX-ZINC04862021

 MMsINC code: MMs00388728
Type: Neutral
Formula: C22H27FN6O2
SMILES:   Fc1ccc(cc1)C(N1CCN(CC1)C(=O)c1occc1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C22H27FN6O2/c1-4-22(2,3)29-20(24-25-26-29)19(16-7-9-17(23)10-8-16)27-11-13-28(14-12-27)21(30)18-6-5-15-31-18/h5-10,15,19H,4,11-14H2,1-3H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.496 g/mol  logS: -3.91391  SlogP: 3.5047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151576  Sterimol/B1: 2.40515  Sterimol/B2: 3.87833  Sterimol/B3: 5.68648
  Sterimol/B4: 8.86421  Sterimol/L: 17.9792 
 
 Surface and Volume Properties
  Accessible surface: 658.104  Positive charged surface: 374.699  Negative charged surface: 251  Volume: 398.375
  Hydrophobic surface: 551.526  Hydrophilic surface: 106.578
 
 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


MMs00388729
ASINEX-ZINC04862021