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CHEMBRIDGE-ZINC01156574

 MMsINC code: MMs00674432
Type: Neutral
Formula: C23H24N4OS
SMILES:   s1c2c(nc(nc2NCCc2ccccc2)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C23H24N4OS/c1-14-25-19-17-11-16-13-28-23(2,3)12-18(16)27-22(17)29-20(19)21(26-14)24-10-9-15-7-5-4-6-8-15/h4-8,11H,9-10,12-13H2,1-3H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=83.5668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -6.1468  SlogP: 5.32016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284881  Sterimol/B1: 2.10465  Sterimol/B2: 3.5893  Sterimol/B3: 3.74865
  Sterimol/B4: 7.93706  Sterimol/L: 22.0901 
 
 Surface and Volume Properties
  Accessible surface: 704.27  Positive charged surface: 452.173  Negative charged surface: 246.948  Volume: 388.625
  Hydrophobic surface: 571.855  Hydrophilic surface: 132.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.