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


IBS-ZINC02396263

 MMsINC code: MMs01850389
Type: Neutral
Formula: C20H21N5O4
SMILES:   O(C(=O)c1cnc(nc1Nc1ccc(cc1)C(OCC)=O)-n1ncc(c1)C)CC
InChI:   InChI=1/C20H21N5O4/c1-4-28-18(26)14-6-8-15(9-7-14)23-17-16(19(27)29-5-2)11-21-20(24-17)25-12-13(3)10-22-25/h6-12H,4-5H2,1-3H3,(H,21,23,24)

Download   format file 
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)=104.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.419 g/mol  logS: -4.55332  SlogP: 3.06772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145061  Sterimol/B1: 2.53803  Sterimol/B2: 3.20181  Sterimol/B3: 4.98692
  Sterimol/B4: 9.19567  Sterimol/L: 19.8433 
 
 Surface and Volume Properties
  Accessible surface: 707.101  Positive charged surface: 497.948  Negative charged surface: 209.153  Volume: 369.875
  Hydrophobic surface: 528.642  Hydrophilic surface: 178.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.