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ASINEX-ZINC04875428

 MMsINC code: MMs00392245
Type: Tautomer
Formula: C22H27FN6
SMILES:   Fc1ccccc1C(N1CCN(CC1)CC)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C22H27FN6/c1-2-27-14-16-28(17-15-27)21(19-10-6-7-11-20(19)23)22-24-25-26-29(22)13-12-18-8-4-3-5-9-18/h3-11,21H,2,12-17H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.498 g/mol  logS: -3.19893  SlogP: 3.14367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132942  Sterimol/B1: 3.47233  Sterimol/B2: 4.67902  Sterimol/B3: 4.94729
  Sterimol/B4: 7.97487  Sterimol/L: 17.9779 
 
 Surface and Volume Properties
  Accessible surface: 652.266  Positive charged surface: 399.74  Negative charged surface: 220.668  Volume: 385
  Hydrophobic surface: 600.219  Hydrophilic surface: 52.047
 
 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:


MMs00392244
ASINEX-ZINC04875428