logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05869192

 MMsINC code: MMs03424568
Type: Neutral
Formula: C23H30N3O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(C)c1[n+](c2c([nH]1)cccc2)CCCC
InChI:   InChI=1/C23H29N3O4/c1-6-7-12-26-18-11-9-8-10-17(18)25-22(26)15(2)24-23(27)16-13-19(28-3)21(30-5)20(14-16)29-4/h8-11,13-15H,6-7,12H2,1-5H3,(H,24,27)/p+1/t15-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=112.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.9426  SlogP: 4.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113302  Sterimol/B1: 2.31099  Sterimol/B2: 2.5063  Sterimol/B3: 7.06964
  Sterimol/B4: 10.2625  Sterimol/L: 17.3321 
 
 Surface and Volume Properties
  Accessible surface: 743.124  Positive charged surface: 558.63  Negative charged surface: 184.494  Volume: 412.875
  Hydrophobic surface: 613.91  Hydrophilic surface: 129.214
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.