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


IBS-ZINC01752838

 MMsINC code: MMs01772706
Type: Ionized
Formula: C22H28N3O6+
SMILES:   o1c(ccc1C)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1c(C)c([nH]
c1C)C(OC)=O
InChI:   InChI=1/C22H27N3O6/c1-11-7-8-14(31-11)18-16(20(27)21(28)25(18)10-9-24(4)5)19(26)15-12(2)17(22(29)30-6)23-13(15)3/h7-8,18,23,26H,9-10H2,1-6H3/p+1/b19-16+/t18-/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)=44.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.481 g/mol  logS: -3.25279  SlogP: 0.98126  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0855509  Sterimol/B1: 2.43384  Sterimol/B2: 3.82596  Sterimol/B3: 5.12417
  Sterimol/B4: 10.2973  Sterimol/L: 19.2979 
 
 Surface and Volume Properties
  Accessible surface: 721.126  Positive charged surface: 531.223  Negative charged surface: 189.903  Volume: 412.875
  Hydrophobic surface: 508.679  Hydrophilic surface: 212.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01772699
IBS-ZINC01752838