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PUBCHEM-ZINC02722567

 MMsINC code: MMs02912265
Type: Neutral
Formula: C26H28N4OS
SMILES:   S=C(N(Cc1ccncc1)CCc1c2cc(OC)ccc2[nH]c1C)NCc1ccccc1
InChI:   InChI=1/C26H28N4OS/c1-19-23(24-16-22(31-2)8-9-25(24)29-19)12-15-30(18-21-10-13-27-14-11-21)26(32)28-17-20-6-4-3-5-7-20/h3-11,13-14,16,29H,12,15,17-18H2,1-2H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.603 g/mol  logS: -5.71262  SlogP: 5.53209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848517  Sterimol/B1: 2.57249  Sterimol/B2: 3.39865  Sterimol/B3: 6.08571
  Sterimol/B4: 9.7247  Sterimol/L: 18.5441 
 
 Surface and Volume Properties
  Accessible surface: 739.934  Positive charged surface: 488.063  Negative charged surface: 246.876  Volume: 444.875
  Hydrophobic surface: 630.831  Hydrophilic surface: 109.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.