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


IBS-ZINC05244664

 MMsINC code: MMs01933590
Type: Ionized
Formula: C21H28N5O+
SMILES:   OCC[NH+]1CCN(CC1)C=1n2nc(C)c(c2N=C(C=1)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H27N5O/c1-15-4-6-18(7-5-15)20-17(3)23-26-19(14-16(2)22-21(20)26)25-10-8-24(9-11-25)12-13-27/h4-7,14,27H,8-13H2,1-3H3/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)=131.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -4.19674  SlogP: 1.26414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375439  Sterimol/B1: 2.96996  Sterimol/B2: 4.01554  Sterimol/B3: 4.77485
  Sterimol/B4: 6.4823  Sterimol/L: 19.706 
 
 Surface and Volume Properties
  Accessible surface: 674.592  Positive charged surface: 504.657  Negative charged surface: 169.935  Volume: 377
  Hydrophobic surface: 583.309  Hydrophilic surface: 91.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01933589
IBS-ZINC05244664