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PUBCHEM-ZINC03685971

 MMsINC code: MMs03041349
Type: Ionized
Formula: C28H33N2O+
SMILES:   O(c1ccccc1-c1[nH]c2c(cc(cc2)CCCC)c1CCCC[NH3+])c1ccccc1
InChI:   InChI=1/C28H32N2O/c1-2-3-11-21-17-18-26-25(20-21)23(14-9-10-19-29)28(30-26)24-15-7-8-16-27(24)31-22-12-5-4-6-13-22/h4-8,12-13,15-18,20,30H,2-3,9-11,14,19,29H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.585 g/mol  logS: -7.97779  SlogP: 6.53434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190999  Sterimol/B1: 5.37279  Sterimol/B2: 6.38373  Sterimol/B3: 6.45931
  Sterimol/B4: 6.89542  Sterimol/L: 18.1496 
 
 Surface and Volume Properties
  Accessible surface: 781.706  Positive charged surface: 548.201  Negative charged surface: 229.014  Volume: 449.5
  Hydrophobic surface: 658.721  Hydrophilic surface: 122.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03041348
PUBCHEM-ZINC03685971