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ASINEX-ZINC04873477

 MMsINC code: MMs00391231
Type: Tautomer
Formula: C22H27FN6
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)Cc1ccccc1)CC
InChI:   InChI=1/C22H27FN6/c1-2-21(22-24-25-26-29(22)17-19-8-10-20(23)11-9-19)28-14-12-27(13-15-28)16-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.498 g/mol  logS: -3.33923  SlogP: 3.7577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151336  Sterimol/B1: 2.56018  Sterimol/B2: 2.92792  Sterimol/B3: 6.32476
  Sterimol/B4: 9.59127  Sterimol/L: 15.8706 
 
 Surface and Volume Properties
  Accessible surface: 650.866  Positive charged surface: 390.172  Negative charged surface: 227.483  Volume: 387.375
  Hydrophobic surface: 581.517  Hydrophilic surface: 69.349
 
 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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Parent related molecule:


MMs00391230
ASINEX-ZINC04873477