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PUBCHEM-ZINC05734431

 MMsINC code: MMs03364793
Type: Neutral
Formula: C24H28N3O+
SMILES:   Oc1ccc2c(cccc2)c1CNc1[n+](c2c([nH]1)cccc2)CCCCCC
InChI:   InChI=1/C24H27N3O/c1-2-3-4-9-16-27-22-13-8-7-12-21(22)26-24(27)25-17-20-19-11-6-5-10-18(19)14-15-23(20)28/h5-8,10-15H,2-4,9,16-17H2,1H3,(H2,25,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.508 g/mol  logS: -7.43087  SlogP: 6.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168983  Sterimol/B1: 2.43164  Sterimol/B2: 4.6332  Sterimol/B3: 4.83217
  Sterimol/B4: 12.6029  Sterimol/L: 15.1477 
 
 Surface and Volume Properties
  Accessible surface: 689.077  Positive charged surface: 455.8  Negative charged surface: 225.51  Volume: 391.75
  Hydrophobic surface: 574.292  Hydrophilic surface: 114.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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.