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PUBCHEM-ZINC05789721

 MMsINC code: MMs03386060
Type: Neutral
Formula: C28H33N2O+
SMILES:   O(CCC[n+]1c2c([nH]c1C(C)c1ccc(cc1)CC(C)C)cccc2)c1ccccc1
InChI:   InChI=1/C28H32N2O/c1-21(2)20-23-14-16-24(17-15-23)22(3)28-29-26-12-7-8-13-27(26)30(28)18-9-19-31-25-10-5-4-6-11-25/h4-8,10-17,21-22H,9,18-20H2,1-3H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.585 g/mol  logS: -7.57679  SlogP: 6.54117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651458  Sterimol/B1: 3.39779  Sterimol/B2: 3.65555  Sterimol/B3: 4.72918
  Sterimol/B4: 9.08775  Sterimol/L: 21.2058 
 
 Surface and Volume Properties
  Accessible surface: 762.383  Positive charged surface: 484.641  Negative charged surface: 277.742  Volume: 440.75
  Hydrophobic surface: 668.54  Hydrophilic surface: 93.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.