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PUBCHEM-ZINC01224171

 MMsINC code: MMs02790352
Type: Neutral
Formula: C26H26N4OS
SMILES:   S=C(N(Cc1cc2c(nc1O)cc(cc2)C)Cc1cccnc1)NC(C)c1ccccc1
InChI:   InChI=1/C26H26N4OS/c1-18-10-11-22-14-23(25(31)29-24(22)13-18)17-30(16-20-7-6-12-27-15-20)26(32)28-19(2)21-8-4-3-5-9-21/h3-15,19H,16-17H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.587 g/mol  logS: -6.33646  SlogP: 5.91002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117499  Sterimol/B1: 3.20921  Sterimol/B2: 5.44753  Sterimol/B3: 5.66521
  Sterimol/B4: 8.71835  Sterimol/L: 16.2756 
 
 Surface and Volume Properties
  Accessible surface: 732.296  Positive charged surface: 428.841  Negative charged surface: 297.74  Volume: 435.375
  Hydrophobic surface: 567.42  Hydrophilic surface: 164.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.