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PUBCHEM-ZINC06182242

 MMsINC code: MMs03584962
Type: Neutral
Formula: C26H26N4OS
SMILES:   s1cccc1C(N1CCCC1)C(NC(=O)c1cc(nc2c1cccc2)-c1ncccc1)C
InChI:   InChI=1/C26H26N4OS/c1-18(25(24-12-8-16-32-24)30-14-6-7-15-30)28-26(31)20-17-23(22-11-4-5-13-27-22)29-21-10-3-2-9-19(20)21/h2-5,8-13,16-18,25H,6-7,14-15H2,1H3,(H,28,31)/t18-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.587 g/mol  logS: -5.57744  SlogP: 5.4092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573348  Sterimol/B1: 2.60218  Sterimol/B2: 5.17442  Sterimol/B3: 5.87146
  Sterimol/B4: 8.11923  Sterimol/L: 16.9062 
 
 Surface and Volume Properties
  Accessible surface: 703.308  Positive charged surface: 431.399  Negative charged surface: 266.339  Volume: 427.625
  Hydrophobic surface: 634.557  Hydrophilic surface: 68.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03584963
PUBCHEM-ZINC06182242