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ASINEX-ZINC04937140

 MMsINC code: MMs00405824
Type: Neutral
Formula: C19H25N5O2S
SMILES:   S=C(NCCCOC)NCCNc1nc2c(cc1C#N)cc(OCC)cc2
InChI:   InChI=1/C19H25N5O2S/c1-3-26-16-5-6-17-14(12-16)11-15(13-20)18(24-17)21-8-9-23-19(27)22-7-4-10-25-2/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)=66.0789 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: 0.00591856  Sterimol/B1: 2.37535  Sterimol/B2: 2.37783  Sterimol/B3: 2.55312
  Sterimol/B4: 9.70865  Sterimol/L: 24.3077 
 
 Surface and Volume Properties
  Accessible surface: 736.79  Positive charged surface: 515.389  Negative charged surface: 215.866  Volume: 379.75
  Hydrophobic surface: 495.775  Hydrophilic surface: 241.015
 
 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.