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


IBS-ZINC04817730

 MMsINC code: MMs01898560
Type: Ionized
Formula: C26H31N2O3+
SMILES:   O=C1C(C(=O)\C=C\c2ccccc2)C(N(CC[NH+](CC)CC)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C26H30N2O3/c1-4-27(5-2)17-18-28-24(21-14-11-19(3)12-15-21)23(25(30)26(28)31)22(29)16-13-20-9-7-6-8-10-20/h6-16,23-24H,4-5,17-18H2,1-3H3/p+1/b16-13+/t23-,24-/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)=75.8416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.545 g/mol  logS: -5.2686  SlogP: 2.36632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0994188  Sterimol/B1: 2.29004  Sterimol/B2: 2.98967  Sterimol/B3: 7.58033
  Sterimol/B4: 10.5071  Sterimol/L: 19.7108 
 
 Surface and Volume Properties
  Accessible surface: 768.58  Positive charged surface: 466.182  Negative charged surface: 302.398  Volume: 437.75
  Hydrophobic surface: 616.368  Hydrophilic surface: 152.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01898557
IBS-ZINC04817730