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ASINEX-ZINC05001787

 MMsINC code: MMs00431073
Type: Neutral
Formula: C20H28N4OS
SMILES:   S(C)c1nnc(n1CC)CCNC(=O)C1(CCCCC1)c1ccccc1
InChI:   InChI=1/C20H28N4OS/c1-3-24-17(22-23-19(24)26-2)12-15-21-18(25)20(13-8-5-9-14-20)16-10-6-4-7-11-16/h4,6-7,10-11H,3,5,8-9,12-15H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=64.5783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.537 g/mol  logS: -5.54369  SlogP: 3.84707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111828  Sterimol/B1: 2.11092  Sterimol/B2: 3.94825  Sterimol/B3: 6.07207
  Sterimol/B4: 7.81122  Sterimol/L: 16.6603 
 
 Surface and Volume Properties
  Accessible surface: 651.027  Positive charged surface: 419.497  Negative charged surface: 231.53  Volume: 373.875
  Hydrophobic surface: 534.309  Hydrophilic surface: 116.718
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.