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PUBCHEM-ZINC05789592

 MMsINC code: MMs03385969
Type: Neutral
Formula: C28H33N2O2+
SMILES:   O(Cc1[n+](c2c([nH]1)cccc2)CCCCOc1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C28H32N2O2/c1-28(2,3)22-15-17-24(18-16-22)32-21-27-29-25-13-7-8-14-26(25)30(27)19-9-10-20-31-23-11-5-4-6-12-23/h4-8,11-18H,9-10,19-21H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.584 g/mol  logS: -7.59214  SlogP: 6.7239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058427  Sterimol/B1: 3.01665  Sterimol/B2: 4.93401  Sterimol/B3: 5.19908
  Sterimol/B4: 11.3678  Sterimol/L: 18.4575 
 
 Surface and Volume Properties
  Accessible surface: 800.846  Positive charged surface: 521.138  Negative charged surface: 279.708  Volume: 452.875
  Hydrophobic surface: 685.308  Hydrophilic surface: 115.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.