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


IBS-ZINC02214972

 MMsINC code: MMs01805276
Type: Ionized
Formula: C19H28N7O+
SMILES:   O1CC[NH+](CC1)CCCN1CNC(=NC1)Nc1nc(c2c(n1)cccc2)C
InChI:   InChI=1/C19H27N7O/c1-15-16-5-2-3-6-17(16)23-19(22-15)24-18-20-13-26(14-21-18)8-4-7-25-9-11-27-12-10-25/h2-3,5-6H,4,7-14H2,1H3,(H2,20,21,22,23,24)/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)=-1.97996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.481 g/mol  logS: -3.01211  SlogP: -0.16848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329569  Sterimol/B1: 3.25878  Sterimol/B2: 4.06779  Sterimol/B3: 4.3479
  Sterimol/B4: 7.0292  Sterimol/L: 20.0971 
 
 Surface and Volume Properties
  Accessible surface: 679.275  Positive charged surface: 542.614  Negative charged surface: 131.662  Volume: 369.375
  Hydrophobic surface: 528.928  Hydrophilic surface: 150.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01805275
IBS-ZINC02214972