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CHEMDIV-ZINC02941493

 MMsINC code: MMs00895647
Type: Neutral
Formula: C23H28N4OS
SMILES:   S(CC(=O)N(CCCC)C)c1nc(NCCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C23H28N4OS/c1-3-4-16-27(2)21(28)17-29-23-25-20-13-9-8-12-19(20)22(26-23)24-15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=60.9702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -6.80543  SlogP: 4.63497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350314  Sterimol/B1: 2.2348  Sterimol/B2: 4.05897  Sterimol/B3: 5.15474
  Sterimol/B4: 10.7596  Sterimol/L: 19.6312 
 
 Surface and Volume Properties
  Accessible surface: 761.341  Positive charged surface: 493.056  Negative charged surface: 263.106  Volume: 413.75
  Hydrophobic surface: 627.851  Hydrophilic surface: 133.49
 
 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.