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


IBS-ZINC06664005

 MMsINC code: MMs01963380
Type: Neutral
Formula: C21H27N5O3
SMILES:   O(C)c1ccc(cc1)C(=O)NCCC(=O)N1CCC2(NCCc3[nH]cnc23)CC1
InChI:   InChI=1/C21H27N5O3/c1-29-16-4-2-15(3-5-16)20(28)22-10-7-18(27)26-12-8-21(9-13-26)19-17(6-11-25-21)23-14-24-19/h2-5,14,25H,6-13H2,1H3,(H,22,28)(H,23,24)

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)=82.3406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -2.71104  SlogP: 1.51327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045626  Sterimol/B1: 1.98066  Sterimol/B2: 4.19821  Sterimol/B3: 5.22956
  Sterimol/B4: 7.74803  Sterimol/L: 20.277 
 
 Surface and Volume Properties
  Accessible surface: 679.743  Positive charged surface: 523.588  Negative charged surface: 156.155  Volume: 378.75
  Hydrophobic surface: 542.249  Hydrophilic surface: 137.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01963381
IBS-ZINC06664005