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ASINEX-ZINC00883175

 MMsINC code: MMs00206917
Type: Neutral
Formula: C26H26N4OS
SMILES:   S=C(N(Cc1cc2c(nc1O)cc(cc2C)C)Cc1cccnc1)NCc1ccccc1
InChI:   InChI=1/C26H26N4OS/c1-18-11-19(2)23-13-22(25(31)29-24(23)12-18)17-30(16-21-9-6-10-27-14-21)26(32)28-15-20-7-4-3-5-8-20/h3-14H,15-17H2,1-2H3,(H,28,32)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.587 g/mol  logS: -6.48317  SlogP: 5.82834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833042  Sterimol/B1: 3.38582  Sterimol/B2: 4.85309  Sterimol/B3: 5.58174
  Sterimol/B4: 8.19971  Sterimol/L: 17.7685 
 
 Surface and Volume Properties
  Accessible surface: 722.849  Positive charged surface: 431.469  Negative charged surface: 285.665  Volume: 434.75
  Hydrophobic surface: 566.81  Hydrophilic surface: 156.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.