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


IBS-ZINC02128369

 MMsINC code: MMs01791986
Type: Ionized
Formula: C20H18N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)CCCC(=O)NC(C(=O)[O-])c1ccccc1
InChI:   InChI=1/C20H19N3O4/c24-17(22-18(20(26)27)14-7-2-1-3-8-14)11-6-12-23-13-21-16-10-5-4-9-15(16)19(23)25/h1-5,7-10,13,18H,6,11-12H2,(H,22,24)(H,26,27)/p-1/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)=54.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.381 g/mol  logS: -4.26219  SlogP: 1.2853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526387  Sterimol/B1: 2.4011  Sterimol/B2: 3.51042  Sterimol/B3: 4.00624
  Sterimol/B4: 7.30882  Sterimol/L: 18.5727 
 
 Surface and Volume Properties
  Accessible surface: 633.272  Positive charged surface: 360.827  Negative charged surface: 272.445  Volume: 339.875
  Hydrophobic surface: 450.73  Hydrophilic surface: 182.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01791985
IBS-ZINC02128369