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


IBS-ZINC02355167

 MMsINC code: MMs01841630
Type: Ionized
Formula: C22H20N5O3-
SMILES:   O=C(NCCCC)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C(=O)[O-])cccc3
InChI:   InChI=1/C22H21N5O3/c1-2-3-11-24-21(28)17-18-20(26-16-10-5-4-9-15(16)25-18)27(19(17)23)14-8-6-7-13(12-14)22(29)30/h4-10,12H,2-3,11,23H2,1H3,(H,24,28)(H,29,30)/p-1

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)=97.6406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.434 g/mol  logS: -5.82259  SlogP: 2.0493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451761  Sterimol/B1: 2.69259  Sterimol/B2: 4.50892  Sterimol/B3: 6.37012
  Sterimol/B4: 8.41258  Sterimol/L: 17.6065 
 
 Surface and Volume Properties
  Accessible surface: 688.915  Positive charged surface: 401.21  Negative charged surface: 287.704  Volume: 375.125
  Hydrophobic surface: 463.746  Hydrophilic surface: 225.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01841629
IBS-ZINC02355167