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ASINEX-ZINC04601204

 MMsINC code: MMs00355251
Type: Neutral
Formula: C26H41N3O
SMILES:   O=C(Nc1c2c(nc(CCC)c1CC)cccc2)CN(CCCCC)CCCCC
InChI:   InChI=1/C26H41N3O/c1-5-9-13-18-29(19-14-10-6-2)20-25(30)28-26-21(8-4)23(15-7-3)27-24-17-12-11-16-22(24)26/h11-12,16-17H,5-10,13-15,18-20H2,1-4H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.634 g/mol  logS: -6.89831  SlogP: 6.37054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246376  Sterimol/B1: 2.33721  Sterimol/B2: 4.87435  Sterimol/B3: 7.6512
  Sterimol/B4: 12.4838  Sterimol/L: 16.9626 
 
 Surface and Volume Properties
  Accessible surface: 794.105  Positive charged surface: 576.745  Negative charged surface: 211.67  Volume: 451.125
  Hydrophobic surface: 677.996  Hydrophilic surface: 116.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00355252
ASINEX-ZINC04601204