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PUBCHEM-ZINC03687623

MMsINC code: MMs03042158

Type: Neutral
Formula: C24H26N2O2
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]c2c(ccc3c2cccc3)c1CCCCN
InChI:   InChI=1/C24H26N2O2/c1-27-21-13-11-17(15-22(21)28-2)23-19(9-5-6-14-25)20-12-10-16-7-3-4-8-18(16)24(20)26-23/h3-4,7-8,10-13,15,26H,5-6,9,14,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.2916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.484 g/mol  logS: -6.17853  SlogP: 5.28667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124699  Sterimol/B1: 2.44403  Sterimol/B2: 3.68289  Sterimol/B3: 6.23806
  Sterimol/B4: 9.59449  Sterimol/L: 17.4573 
 
 Surface and Volume Properties
  Accessible surface: 682.324  Positive charged surface: 488.314  Negative charged surface: 180.847  Volume: 381.25
  Hydrophobic surface: 582.211  Hydrophilic surface: 100.113
 
 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


MMs03042159
PUBCHEM-ZINC03687623