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PUBCHEM-ZINC05789740

 MMsINC code: MMs03386068
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.839 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: 0.0811238  Sterimol/B1: 3.32857  Sterimol/B2: 3.92227  Sterimol/B3: 5.54032
  Sterimol/B4: 10.4295  Sterimol/L: 19.5195 
 
 Surface and Volume Properties
  Accessible surface: 761.151  Positive charged surface: 486.537  Negative charged surface: 274.614  Volume: 441.125
  Hydrophobic surface: 669.8  Hydrophilic surface: 91.351
 
 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.