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PUBCHEM-ZINC06167870

 MMsINC code: MMs03576514
Type: Neutral
Formula: C28H33N2O+
SMILES:   O(CC[n+]1c2c([nH]c1C(C)c1ccc(cc1)CC(C)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C28H32N2O/c1-20(2)19-23-11-13-24(14-12-23)22(4)28-29-26-7-5-6-8-27(26)30(28)17-18-31-25-15-9-21(3)10-16-25/h5-16,20,22H,17-19H2,1-4H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.585 g/mol  logS: -7.84894  SlogP: 6.45949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214291  Sterimol/B1: 2.78161  Sterimol/B2: 4.59125  Sterimol/B3: 5.32182
  Sterimol/B4: 9.41001  Sterimol/L: 15.2018 
 
 Surface and Volume Properties
  Accessible surface: 704.548  Positive charged surface: 462.408  Negative charged surface: 242.14  Volume: 442.125
  Hydrophobic surface: 621.517  Hydrophilic surface: 83.031
 
 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.