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IBS-ZINC04729691

 MMsINC code: MMs01890080
Type: Ionized
Formula: C28H44N3O+
SMILES:   O(CCC[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1C(CC)(C)C)C(CC)(C)C
InChI:   InChI=1/C28H43N3O/c1-7-27(3,4)23-13-14-25(24(22-23)28(5,6)8-2)32-21-11-16-30-17-19-31(20-18-30)26-12-9-10-15-29-26/h9-10,12-15,22H,7-8,11,16-21H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.68 g/mol  logS: -7.19039  SlogP: 4.6308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443825  Sterimol/B1: 2.57716  Sterimol/B2: 3.29158  Sterimol/B3: 4.84026
  Sterimol/B4: 9.30171  Sterimol/L: 23.0713 
 
 Surface and Volume Properties
  Accessible surface: 814.45  Positive charged surface: 630.987  Negative charged surface: 183.463  Volume: 494
  Hydrophobic surface: 677.482  Hydrophilic surface: 136.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01890079
IBS-ZINC04729691