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PUBCHEM-ZINC05789591

 MMsINC code: MMs03385968
Type: Neutral
Formula: C26H35N2O+
SMILES:   O(Cc1[n+](c2c([nH]1)cccc2)CCC1CCCCC1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C26H34N2O/c1-26(2,3)21-13-15-22(16-14-21)29-19-25-27-23-11-7-8-12-24(23)28(25)18-17-20-9-5-4-6-10-20/h7-8,11-16,20H,4-6,9-10,17-19H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.579 g/mol  logS: -8.34692  SlogP: 6.8351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464042  Sterimol/B1: 2.21087  Sterimol/B2: 4.88697  Sterimol/B3: 7.177
  Sterimol/B4: 7.65686  Sterimol/L: 17.526 
 
 Surface and Volume Properties
  Accessible surface: 720.704  Positive charged surface: 506.592  Negative charged surface: 214.112  Volume: 422.25
  Hydrophobic surface: 612.863  Hydrophilic surface: 107.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.