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ASINEX-ZINC00920044

 MMsINC code: MMs00220595
Type: Neutral
Formula: C26H26N4OS
SMILES:   S=C(Nc1cccc(C)c1C)N(Cc1cc2cc(ccc2nc1O)C)Cc1cccnc1
InChI:   InChI=1/C26H26N4OS/c1-17-9-10-24-21(12-17)13-22(25(31)28-24)16-30(15-20-7-5-11-27-14-20)26(32)29-23-8-4-6-18(2)19(23)3/h4-14H,15-16H2,1-3H3,(H,28,31)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.587 g/mol  logS: -6.6996  SlogP: 6.19266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186454  Sterimol/B1: 2.46397  Sterimol/B2: 4.05261  Sterimol/B3: 6.81308
  Sterimol/B4: 10.1496  Sterimol/L: 14.916 
 
 Surface and Volume Properties
  Accessible surface: 720.755  Positive charged surface: 426.872  Negative charged surface: 288.344  Volume: 432
  Hydrophobic surface: 580.341  Hydrophilic surface: 140.414
 
 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.