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


NIH-ZINC06498956

 MMsINC code: MMs02537973
Type: Ionized
Formula: C25H32N3O6+
SMILES:   O(CC)c1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1c(C)c([nH]
c1C)C(OC)=O
InChI:   InChI=1/C25H31N3O6/c1-7-34-17-10-8-16(9-11-17)21-19(23(30)24(31)28(21)13-12-27(4)5)22(29)18-14(2)20(25(32)33-6)26-15(18)3/h8-11,19,21,26H,7,12-13H2,1-6H3/p+1/t19-,21+/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)=70.3361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.546 g/mol  logS: -3.46376  SlogP: 1.00834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541701  Sterimol/B1: 2.08016  Sterimol/B2: 4.00632  Sterimol/B3: 4.32399
  Sterimol/B4: 12.0737  Sterimol/L: 19.4118 
 
 Surface and Volume Properties
  Accessible surface: 778.607  Positive charged surface: 566.158  Negative charged surface: 212.449  Volume: 458
  Hydrophobic surface: 537.338  Hydrophilic surface: 241.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02537966
NIH-ZINC06498956