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PUBCHEM-ZINC03689826

 MMsINC code: MMs03043280
Type: Ionized
Formula: C28H33N2O2+
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(cc2)-c2ccccc2)c1CCCC[NH3+]
InChI:   InChI=1/C28H32N2O2/c1-3-31-26-16-14-22(19-27(26)32-4-2)28-23(12-8-9-17-29)24-18-21(13-15-25(24)30-28)20-10-6-5-7-11-20/h5-7,10-11,13-16,18-19,30H,3-4,8-9,12,17,29H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.584 g/mol  logS: -7.35706  SlogP: 5.86387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125672  Sterimol/B1: 2.63848  Sterimol/B2: 5.63709  Sterimol/B3: 7.49253
  Sterimol/B4: 7.49264  Sterimol/L: 21.0011 
 
 Surface and Volume Properties
  Accessible surface: 824.427  Positive charged surface: 593.469  Negative charged surface: 220.013  Volume: 455.125
  Hydrophobic surface: 668.145  Hydrophilic surface: 156.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03043279
PUBCHEM-ZINC03689826