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ASINEX-ZINC01330595

 MMsINC code: MMs00237334
Type: Tautomer
Formula: C22H26FN5
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCC(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H26FN5/c1-16-3-7-19(8-4-16)21(27-13-11-17(2)12-14-27)22-24-25-26-28(22)15-18-5-9-20(23)10-6-18/h3-10,17,21H,11-15H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.483 g/mol  logS: -4.50681  SlogP: 4.35212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15358  Sterimol/B1: 3.37483  Sterimol/B2: 3.3791  Sterimol/B3: 5.60284
  Sterimol/B4: 9.33021  Sterimol/L: 15.8937 
 
 Surface and Volume Properties
  Accessible surface: 632.145  Positive charged surface: 371.674  Negative charged surface: 227.275  Volume: 378.375
  Hydrophobic surface: 572.043  Hydrophilic surface: 60.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00237333
ASINEX-ZINC01330595