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ASINEX-ZINC02410732

 MMsINC code: MMs00270952
Type: Neutral
Formula: C19H24N4O2S
SMILES:   s1c2c(ncnc2NCCCOCC)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C19H24N4O2S/c1-4-24-7-5-6-20-17-16-15(21-11-22-17)13-8-12-10-25-19(2,3)9-14(12)23-18(13)26-16/h8,11H,4-7,9-10H2,1-3H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.493 g/mol  logS: -4.99676  SlogP: 4.19567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155563  Sterimol/B1: 2.30333  Sterimol/B2: 3.05111  Sterimol/B3: 3.40358
  Sterimol/B4: 7.59962  Sterimol/L: 22.5893 
 
 Surface and Volume Properties
  Accessible surface: 666.894  Positive charged surface: 489.947  Negative charged surface: 170.697  Volume: 353.5
  Hydrophobic surface: 472.394  Hydrophilic surface: 194.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.