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PUBCHEM-ZINC05867542

 MMsINC code: MMs03424081
Type: Neutral
Formula: C24H32N3O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(C)c1[n+](c2c([nH]1)cccc2)CCCCC
InChI:   InChI=1/C24H31N3O4/c1-6-7-10-13-27-19-12-9-8-11-18(19)26-23(27)16(2)25-24(28)17-14-20(29-3)22(31-5)21(15-17)30-4/h8-9,11-12,14-16H,6-7,10,13H2,1-5H3,(H,25,28)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -5.45782  SlogP: 4.5243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115521  Sterimol/B1: 2.09248  Sterimol/B2: 2.79341  Sterimol/B3: 6.46527
  Sterimol/B4: 11.7945  Sterimol/L: 17.0082 
 
 Surface and Volume Properties
  Accessible surface: 768.11  Positive charged surface: 584.735  Negative charged surface: 183.375  Volume: 427.75
  Hydrophobic surface: 640.161  Hydrophilic surface: 127.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.