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PUBCHEM-ZINC03284715

 MMsINC code: MMs03010945
Type: Neutral
Formula: C23H24N6S
SMILES:   S\1c2c(N(C)/C/1=N\N=C\c1c(nn(c1N1CCCC1)-c1ccccc1)C)cccc2
InChI:   InChI=1/C23H24N6S/c1-17-19(16-24-25-23-27(2)20-12-6-7-13-21(20)30-23)22(28-14-8-9-15-28)29(26-17)18-10-4-3-5-11-18/h3-7,10-13,16H,8-9,14-15H2,1-2H3/b24-16+,25-23+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.553 g/mol  logS: -5.47173  SlogP: 4.71292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030676  Sterimol/B1: 2.80909  Sterimol/B2: 3.17663  Sterimol/B3: 3.5792
  Sterimol/B4: 7.96611  Sterimol/L: 20.4228 
 
 Surface and Volume Properties
  Accessible surface: 679.892  Positive charged surface: 409.176  Negative charged surface: 270.716  Volume: 400.875
  Hydrophobic surface: 567.089  Hydrophilic surface: 112.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.