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PUBCHEM-ZINC06072870

 MMsINC code: MMs03525663
Type: Neutral
Formula: C22H28N3O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCc1[n+](c2c([nH]1)cccc2)CCCC
InChI:   InChI=1/C22H27N3O4/c1-5-6-11-25-17-10-8-7-9-16(17)24-20(25)14-23-22(26)15-12-18(27-2)21(29-4)19(13-15)28-3/h7-10,12-13H,5-6,11,14H2,1-4H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -4.61539  SlogP: 3.7441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10421  Sterimol/B1: 2.26449  Sterimol/B2: 3.01421  Sterimol/B3: 5.32591
  Sterimol/B4: 10.1138  Sterimol/L: 17.089 
 
 Surface and Volume Properties
  Accessible surface: 730.257  Positive charged surface: 561.714  Negative charged surface: 168.543  Volume: 394.375
  Hydrophobic surface: 593.672  Hydrophilic surface: 136.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.