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


IBS-ZINC05026443

 MMsINC code: MMs01914339
Type: Neutral
Formula: C19H21N5O4
SMILES:   O(C)c1ccc(N2C(=O)\C(=C(/NCCCn3ccnc3)\C)\C(=O)NC2=O)cc1
InChI:   InChI=1/C19H21N5O4/c1-13(21-8-3-10-23-11-9-20-12-23)16-17(25)22-19(27)24(18(16)26)14-4-6-15(28-2)7-5-14/h4-7,9,11-12,21H,3,8,10H2,1-2H3,(H,22,25,27)/b16-13+

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)=73.1837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.408 g/mol  logS: -3.14564  SlogP: 1.6948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382666  Sterimol/B1: 2.02399  Sterimol/B2: 3.22324  Sterimol/B3: 4.31776
  Sterimol/B4: 6.81878  Sterimol/L: 21.9311 
 
 Surface and Volume Properties
  Accessible surface: 660.061  Positive charged surface: 464.686  Negative charged surface: 195.375  Volume: 354.25
  Hydrophobic surface: 481.836  Hydrophilic surface: 178.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01914340
IBS-ZINC05026443