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ASINEX-ZINC01366941

 MMsINC code: MMs00249273
Type: Neutral
Formula: C20H28N4OS
SMILES:   S(CC(=O)N(C)C1CCCCC1)c1nnc(n1CC)Cc1ccccc1
InChI:   InChI=1/C20H28N4OS/c1-3-24-18(14-16-10-6-4-7-11-16)21-22-20(24)26-15-19(25)23(2)17-12-8-5-9-13-17/h4,6-7,10-11,17H,3,5,8-9,12-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.537 g/mol  logS: -5.00021  SlogP: 4.03837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541038  Sterimol/B1: 2.21012  Sterimol/B2: 3.98331  Sterimol/B3: 4.02964
  Sterimol/B4: 8.58724  Sterimol/L: 19.4076 
 
 Surface and Volume Properties
  Accessible surface: 667.528  Positive charged surface: 449.722  Negative charged surface: 217.806  Volume: 374.625
  Hydrophobic surface: 551.285  Hydrophilic surface: 116.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.