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ASINEX-ZINC00892053

 MMsINC code: MMs00210008
Type: Neutral
Formula: C23H22N4OS
SMILES:   s1cccc1C=1NN=C(c2cc(ccc2N=1)C)c1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C23H22N4OS/c1-16-4-9-20-19(15-16)22(25-26-23(24-20)21-3-2-14-29-21)17-5-7-18(8-6-17)27-10-12-28-13-11-27/h2-9,14-15H,10-13H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -6.37746  SlogP: 4.32702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748589  Sterimol/B1: 2.277  Sterimol/B2: 2.92478  Sterimol/B3: 4.62112
  Sterimol/B4: 11.3551  Sterimol/L: 17.2917 
 
 Surface and Volume Properties
  Accessible surface: 674.793  Positive charged surface: 419.085  Negative charged surface: 255.708  Volume: 381.5
  Hydrophobic surface: 602.104  Hydrophilic surface: 72.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.