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PUBCHEM-ZINC05412776

 MMsINC code: MMs03260982
Type: Ionized
Formula: C21H27N2O2+
SMILES:   OCC1C\2CC3[NH+](C/C/2=C\C)CCC23C1N(c1c2cccc1)C(=O)C
InChI:   InChI=1/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/p+1/b14-3+/t15-,16-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.459 g/mol  logS: -2.61138  SlogP: 0.905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304608  Sterimol/B1: 4.13701  Sterimol/B2: 4.65808  Sterimol/B3: 4.8279
  Sterimol/B4: 5.69624  Sterimol/L: 14.698 
 
 Surface and Volume Properties
  Accessible surface: 555.302  Positive charged surface: 388.376  Negative charged surface: 166.926  Volume: 342.5
  Hydrophobic surface: 438.067  Hydrophilic surface: 117.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03260981
PUBCHEM-ZINC05412776