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ASINEX-ZINC04937097

 MMsINC code: MMs00405799
Type: Neutral
Formula: C19H25N5O2S
SMILES:   S=C(NCCCNc1nc2c(cc1C#N)cc(OCC)cc2)NCCOC
InChI:   InChI=1/C19H25N5O2S/c1-3-26-16-5-6-17-14(12-16)11-15(13-20)18(24-17)21-7-4-8-22-19(27)23-9-10-25-2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,21,24)(H2,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.508 g/mol  logS: -4.3845  SlogP: 2.41768  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00861854  Sterimol/B1: 2.87316  Sterimol/B2: 3.15281  Sterimol/B3: 3.32052
  Sterimol/B4: 8.62512  Sterimol/L: 24.3694 
 
 Surface and Volume Properties
  Accessible surface: 735.27  Positive charged surface: 519.408  Negative charged surface: 210.454  Volume: 378.375
  Hydrophobic surface: 497.143  Hydrophilic surface: 238.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.