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


ASINEX-ZINC03766503

 MMsINC code: MMs00290185
Type: Ionized
Formula: C20H22N3O4+
SMILES:   O=C1/C(=C(/O)\c2ccccc2)/C(N(CC[NH2+]CCO)C1=O)c1cccnc1
InChI:   InChI=1/C20H21N3O4/c24-12-10-21-9-11-23-17(15-7-4-8-22-13-15)16(19(26)20(23)27)18(25)14-5-2-1-3-6-14/h1-8,13,17,21,24-25H,9-12H2/p+1/b18-16-/t17-/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)=71.9094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -2.14447  SlogP: 0.1545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110272  Sterimol/B1: 3.50766  Sterimol/B2: 3.71639  Sterimol/B3: 5.09349
  Sterimol/B4: 7.35904  Sterimol/L: 16.0968 
 
 Surface and Volume Properties
  Accessible surface: 607.623  Positive charged surface: 425.196  Negative charged surface: 182.427  Volume: 355.125
  Hydrophobic surface: 405.106  Hydrophilic surface: 202.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00290180
ASINEX-ZINC03766503