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ASINEX-ZINC01326689

 MMsINC code: MMs00235523
Type: Neutral
Formula: C23H26N2OS
SMILES:   s1c2c(nc1C1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C)cccc2
InChI:   InChI=1/C23H26N2OS/c1-23(2,3)18-10-8-17(9-11-18)22(26)25-14-12-16(13-15-25)21-24-19-6-4-5-7-20(19)27-21/h4-11,16H,12-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.54 g/mol  logS: -6.21784  SlogP: 5.6136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643419  Sterimol/B1: 2.12204  Sterimol/B2: 3.3284  Sterimol/B3: 4.3498
  Sterimol/B4: 7.58858  Sterimol/L: 19.807 
 
 Surface and Volume Properties
  Accessible surface: 658.029  Positive charged surface: 409.269  Negative charged surface: 248.761  Volume: 377
  Hydrophobic surface: 551.125  Hydrophilic surface: 106.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.