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PUBCHEM-ZINC03687944

 MMsINC code: MMs03042389
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2269 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: 0.0803213  Sterimol/B1: 2.43878  Sterimol/B2: 4.91712  Sterimol/B3: 5.73473
  Sterimol/B4: 8.03321  Sterimol/L: 19.0252 
 
 Surface and Volume Properties
  Accessible surface: 717.879  Positive charged surface: 551.024  Negative charged surface: 161.926  Volume: 398.625
  Hydrophobic surface: 554.067  Hydrophilic surface: 163.812
 
 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:


MMs03042388
PUBCHEM-ZINC03687944