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ASINEX-ZINC05001509

 MMsINC code: MMs00430751
Type: Neutral
Formula: C23H26N4OS
SMILES:   S(CC)c1nnc(n1C)C1CCCN(C1)C(=O)c1ccccc1-c1ccccc1
InChI:   InChI=1/C23H26N4OS/c1-3-29-23-25-24-21(26(23)2)18-12-9-15-27(16-18)22(28)20-14-8-7-13-19(20)17-10-5-4-6-11-17/h4-8,10-11,13-14,18H,3,9,12,15-16H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=83.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -6.38239  SlogP: 4.9731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602617  Sterimol/B1: 2.67685  Sterimol/B2: 4.66287  Sterimol/B3: 5.58949
  Sterimol/B4: 5.99753  Sterimol/L: 19.4875 
 
 Surface and Volume Properties
  Accessible surface: 676.569  Positive charged surface: 432.318  Negative charged surface: 241.187  Volume: 398.125
  Hydrophobic surface: 563.421  Hydrophilic surface: 113.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.