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CHEMDIV-ZINC04659288

 MMsINC code: MMs00939814
Type: Neutral
Formula: C24H28N4OS
SMILES:   S(CC(=O)N1CCC(CC1)C)c1nc(NCCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C24H28N4OS/c1-18-12-15-28(16-13-18)22(29)17-30-24-26-21-10-6-5-9-20(21)23(27-24)25-14-11-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=65.8962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -7.0306  SlogP: 4.63497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310149  Sterimol/B1: 2.57124  Sterimol/B2: 4.6609  Sterimol/B3: 5.24955
  Sterimol/B4: 8.28953  Sterimol/L: 20.5163 
 
 Surface and Volume Properties
  Accessible surface: 750.743  Positive charged surface: 482.296  Negative charged surface: 262.631  Volume: 416.875
  Hydrophobic surface: 615.443  Hydrophilic surface: 135.3
 
 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.