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


ASINEX-ZINC04537157

 MMsINC code: MMs00349896
Type: Ionized
Formula: C23H28N3O4+
SMILES:   O(CCC)c1cc(ccc1)/C(/O)=C\1/C(N(CC[NH+](C)C)C(=O)C/1=O)c1cccn
c1
InChI:   InChI=1/C23H27N3O4/c1-4-13-30-18-9-5-7-16(14-18)21(27)19-20(17-8-6-10-24-15-17)26(12-11-25(2)3)23(29)22(19)28/h5-10,14-15,20,27H,4,11-13H2,1-3H3/p+1/b21-19-/t20-/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)=79.9095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -3.05732  SlogP: 1.5321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0850509  Sterimol/B1: 2.66559  Sterimol/B2: 3.70299  Sterimol/B3: 4.70213
  Sterimol/B4: 8.07844  Sterimol/L: 18.0173 
 
 Surface and Volume Properties
  Accessible surface: 683.577  Positive charged surface: 498.491  Negative charged surface: 185.085  Volume: 410.75
  Hydrophobic surface: 476.24  Hydrophilic surface: 207.337
 
 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:


MMs00349890
ASINEX-ZINC04537157