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CHEMDIV-ZINC02932999

 MMsINC code: MMs00893724
Type: Neutral
Formula: C22H26N4OS
SMILES:   S(CC(=O)NCCC(C)C)c1nc(NCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C22H26N4OS/c1-16(2)12-13-23-20(27)15-28-22-25-19-11-7-6-10-18(19)21(26-22)24-14-17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,23,27)(H,24,25,26)

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Potential Energy
Epot(MMFF94)=53.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -7.36517  SlogP: 4.7627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210037  Sterimol/B1: 2.51461  Sterimol/B2: 2.62142  Sterimol/B3: 4.6373
  Sterimol/B4: 8.80825  Sterimol/L: 23.1354 
 
 Surface and Volume Properties
  Accessible surface: 737.706  Positive charged surface: 463.387  Negative charged surface: 269.471  Volume: 393.25
  Hydrophobic surface: 563.471  Hydrophilic surface: 174.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.