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CHEMDIV-ZINC05143235

 MMsINC code: MMs00991698
Type: Ionized
Formula: C26H30N3O2+
SMILES:   O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCCC[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C26H29N3O2/c1-20-8-2-5-11-23(20)26(31)24-12-6-16-29(24)19-25(30)27-14-7-15-28-17-13-21-9-3-4-10-22(21)18-28/h2-6,8-12,16H,7,13-15,17-19H2,1H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -4.62137  SlogP: 2.70779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071029  Sterimol/B1: 2.41929  Sterimol/B2: 3.05359  Sterimol/B3: 6.32416
  Sterimol/B4: 8.09658  Sterimol/L: 20.5817 
 
 Surface and Volume Properties
  Accessible surface: 743.622  Positive charged surface: 483.013  Negative charged surface: 260.609  Volume: 428.875
  Hydrophobic surface: 658.222  Hydrophilic surface: 85.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Parent related molecule:


MMs00991697
CHEMDIV-ZINC05143235