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ASINEX-ZINC04225981

 MMsINC code: MMs00319240
Type: Neutral
Formula: C20H20N6O2S
SMILES:   S(c1nc2N(C)C(=O)NC(=O)c2n1CCCc1ccccc1)c1nc(ccn1)C
InChI:   InChI=1/C20H20N6O2S/c1-13-10-11-21-18(22-13)29-20-23-16-15(17(27)24-19(28)25(16)2)26(20)12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11H,6,9,12H2,1-2H3,(H,24,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.486 g/mol  logS: -6.09045  SlogP: 3.33149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735712  Sterimol/B1: 2.04996  Sterimol/B2: 3.75266  Sterimol/B3: 3.96971
  Sterimol/B4: 11.7686  Sterimol/L: 16.4518 
 
 Surface and Volume Properties
  Accessible surface: 662.669  Positive charged surface: 426.001  Negative charged surface: 236.668  Volume: 373
  Hydrophobic surface: 505.276  Hydrophilic surface: 157.393
 
 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.