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PUBCHEM-ZINC03689852

 MMsINC code: MMs03043289
Type: Neutral
Formula: C26H28N2OS
SMILES:   S(C)c1cc(-c2[nH]c3c(cc(cc3)-c3ccccc3)c2CCCCN)c(OC)cc1
InChI:   InChI=1/C26H28N2OS/c1-29-25-14-12-20(30-2)17-23(25)26-21(10-6-7-15-27)22-16-19(11-13-24(22)28-26)18-8-4-3-5-9-18/h3-5,8-9,11-14,16-17,28H,6-7,10,15,27H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.589 g/mol  logS: -7.69805  SlogP: 6.51377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120792  Sterimol/B1: 2.29658  Sterimol/B2: 4.45579  Sterimol/B3: 8.29802
  Sterimol/B4: 8.67794  Sterimol/L: 19.5541 
 
 Surface and Volume Properties
  Accessible surface: 738.825  Positive charged surface: 463.936  Negative charged surface: 259.153  Volume: 427.125
  Hydrophobic surface: 606.52  Hydrophilic surface: 132.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03043290
PUBCHEM-ZINC03689852