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CHEMDIV-ZINC01244195

 MMsINC code: MMs00864724
Type: Neutral
Formula: C19H24N4OS
SMILES:   s1c2c(nc(nc2N(CC)CC)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C19H24N4OS/c1-6-23(7-2)17-16-15(20-11(3)21-17)13-8-12-10-24-19(4,5)9-14(12)22-18(13)25-16/h8H,6-7,9-10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.494 g/mol  logS: -5.1028  SlogP: 4.51179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406678  Sterimol/B1: 2.41818  Sterimol/B2: 4.56716  Sterimol/B3: 5.49625
  Sterimol/B4: 5.95923  Sterimol/L: 17.3746 
 
 Surface and Volume Properties
  Accessible surface: 611.104  Positive charged surface: 416.376  Negative charged surface: 188.771  Volume: 343.875
  Hydrophobic surface: 449.162  Hydrophilic surface: 161.942
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.