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PUBCHEM-ZINC03687945

 MMsINC code: MMs03042391
Type: Ionized
Formula: C24H31N2O2+
SMILES:   O1CCOc2c1cc(cc2)-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCC[NH3+]
InChI:   InChI=1/C24H30N2O2/c1-3-16(2)17-7-9-21-20(14-17)19(6-4-5-11-25)24(26-21)18-8-10-22-23(15-18)28-13-12-27-22/h7-10,14-16,26H,3-6,11-13,25H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.524 g/mol  logS: -6.44468  SlogP: 4.68417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069058  Sterimol/B1: 3.78595  Sterimol/B2: 4.41888  Sterimol/B3: 5.91199
  Sterimol/B4: 7.19602  Sterimol/L: 19.1209 
 
 Surface and Volume Properties
  Accessible surface: 712.772  Positive charged surface: 551.392  Negative charged surface: 157.035  Volume: 399.875
  Hydrophobic surface: 550.923  Hydrophilic surface: 161.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03042390
PUBCHEM-ZINC03687945