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PUBCHEM-ZINC05764779

 MMsINC code: MMs03378303
Type: Neutral
Formula: C24H30NO4+
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC2[N+](C(CC2OC)C1)(C)C
InChI:   InChI=1/C24H30NO4/c1-25(2)19-14-20(16-21(25)22(15-19)28-3)29-23(26)24(27,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-22,27H,14-16H2,1-3H3/q+1/t19-,20+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.507 g/mol  logS: -4.14511  SlogP: 3.1719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124175  Sterimol/B1: 3.97575  Sterimol/B2: 4.16644  Sterimol/B3: 4.74484
  Sterimol/B4: 6.86719  Sterimol/L: 14.609 
 
 Surface and Volume Properties
  Accessible surface: 664.225  Positive charged surface: 477.186  Negative charged surface: 187.039  Volume: 391.5
  Hydrophobic surface: 587.73  Hydrophilic surface: 76.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.