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PUBCHEM-ZINC02722540

 MMsINC code: MMs02912250
Type: Neutral
Formula: C26H28N4OS
SMILES:   S=C(N(Cc1cccnc1)CCc1c2cc(OC)ccc2[nH]c1C)NCc1ccccc1
InChI:   InChI=1/C26H28N4OS/c1-19-23(24-15-22(31-2)10-11-25(24)29-19)12-14-30(18-21-9-6-13-27-16-21)26(32)28-17-20-7-4-3-5-8-20/h3-11,13,15-16,29H,12,14,17-18H2,1-2H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9752 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: 0.0883079  Sterimol/B1: 2.57196  Sterimol/B2: 2.88967  Sterimol/B3: 6.44967
  Sterimol/B4: 9.66628  Sterimol/L: 18.5106 
 
 Surface and Volume Properties
  Accessible surface: 738.512  Positive charged surface: 479.134  Negative charged surface: 254.384  Volume: 444
  Hydrophobic surface: 628.95  Hydrophilic surface: 109.562
 
 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.