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CHEMDIV-ZINC00658424

 MMsINC code: MMs00856589
Type: Neutral
Formula: C24H24N4OS
SMILES:   s1c2c(ncnc2N2CCCC2)c2c3CC(OCc3c(nc12)-c1ccccc1)(C)C
InChI:   InChI=1/C24H24N4OS/c1-24(2)12-16-17(13-29-24)19(15-8-4-3-5-9-15)27-23-18(16)20-21(30-23)22(26-14-25-20)28-10-6-7-11-28/h3-5,8-9,14H,6-7,10-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.549 g/mol  logS: -7.25073  SlogP: 5.62437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378673  Sterimol/B1: 2.1351  Sterimol/B2: 3.53861  Sterimol/B3: 4.57527
  Sterimol/B4: 9.38691  Sterimol/L: 17.6577 
 
 Surface and Volume Properties
  Accessible surface: 660.052  Positive charged surface: 456.308  Negative charged surface: 196.581  Volume: 393.25
  Hydrophobic surface: 511.919  Hydrophilic surface: 148.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.