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


IBS-ZINC04090711

 MMsINC code: MMs01880653
Type: Ionized
Formula: C20H19N4O5-
SMILES:   O=C1Nc2c(N(C1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-])cccc2
InChI:   InChI=1/C20H20N4O5/c25-17(23-15(19(27)28)10-13-6-2-1-3-7-13)11-21-20(29)24-12-18(26)22-14-8-4-5-9-16(14)24/h1-9,15H,10-12H2,(H,21,29)(H,22,26)(H,23,25)(H,27,28)/p-1/t15-/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)=77.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.395 g/mol  logS: -3.93136  SlogP: -0.36793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118212  Sterimol/B1: 2.47089  Sterimol/B2: 4.1731  Sterimol/B3: 5.10768
  Sterimol/B4: 8.59585  Sterimol/L: 16.993 
 
 Surface and Volume Properties
  Accessible surface: 645.413  Positive charged surface: 364.44  Negative charged surface: 280.973  Volume: 360
  Hydrophobic surface: 417.589  Hydrophilic surface: 227.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01880652
IBS-ZINC04090711