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PUBCHEM-ZINC05924685

 MMsINC code: MMs03445750
Type: Neutral
Formula: C22H28N3O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(C)c1[n+](c2c([nH]1)cccc2)CCC
InChI:   InChI=1/C22H27N3O4/c1-6-11-25-17-10-8-7-9-16(17)24-21(25)14(2)23-22(26)15-12-18(27-3)20(29-5)19(13-15)28-4/h7-10,12-14H,6,11H2,1-5H3,(H,23,26)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -4.42738  SlogP: 3.7441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524398  Sterimol/B1: 2.22332  Sterimol/B2: 2.49574  Sterimol/B3: 4.87863
  Sterimol/B4: 9.3675  Sterimol/L: 17.8463 
 
 Surface and Volume Properties
  Accessible surface: 695.174  Positive charged surface: 519.133  Negative charged surface: 176.041  Volume: 392
  Hydrophobic surface: 567.97  Hydrophilic surface: 127.204
 
 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.