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


IBS-ZINC05049231

 MMsINC code: MMs01918011
Type: Ionized
Formula: C22H26N3O4+
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(CCC[NH+](C)C)C(=O)C\1=O)c1ncccc
1
InChI:   InChI=1/C22H25N3O4/c1-24(2)12-7-13-25-19(17-10-4-5-11-23-17)18(21(27)22(25)28)20(26)15-8-6-9-16(14-15)29-3/h4-6,8-11,14,19,26H,7,12-13H2,1-3H3/p+1/b20-18+/t19-/m1/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)=82.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -2.88303  SlogP: 1.142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0882257  Sterimol/B1: 2.22615  Sterimol/B2: 3.84707  Sterimol/B3: 6.32572
  Sterimol/B4: 10.3411  Sterimol/L: 17.3297 
 
 Surface and Volume Properties
  Accessible surface: 706.181  Positive charged surface: 529.921  Negative charged surface: 176.26  Volume: 392.75
  Hydrophobic surface: 534.743  Hydrophilic surface: 171.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01918004
IBS-ZINC05049231