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CHEMDIV-ZINC04659282

 MMsINC code: MMs00939813
Type: Neutral
Formula: C23H26N4OS
SMILES:   S(CC(=O)N1CCC(CC1)C)c1nc(NCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C23H26N4OS/c1-17-11-13-27(14-12-17)21(28)16-29-23-25-20-10-6-5-9-19(20)22(26-23)24-15-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=59.2963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -6.96913  SlogP: 4.8589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311425  Sterimol/B1: 2.71529  Sterimol/B2: 4.68262  Sterimol/B3: 4.70227
  Sterimol/B4: 6.74008  Sterimol/L: 21.848 
 
 Surface and Volume Properties
  Accessible surface: 722.74  Positive charged surface: 460.391  Negative charged surface: 256.532  Volume: 402.125
  Hydrophobic surface: 587.959  Hydrophilic surface: 134.781
 
 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.