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


CHEMDIV-ZINC05135776

MMsINC code: MMs00991129

Type: Ionized
Formula: C18H28N5O2+
SMILES:   O=C1N(N=Cn2c1ccc2)CC(=O)NCCC[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C18H27N5O2/c1-14-9-15(2)11-21(10-14)7-4-6-19-17(24)12-23-18(25)16-5-3-8-22(16)13-20-23/h3,5,8,13-15H,4,6-7,9-12H2,1-2H3,(H,19,24)/p+1/t14-,15-/m1/s1

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)=49.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.455 g/mol  logS: -1.95982  SlogP: -0.1976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620955  Sterimol/B1: 2.08485  Sterimol/B2: 3.29969  Sterimol/B3: 4.78316
  Sterimol/B4: 5.86397  Sterimol/L: 19.607 
 
 Surface and Volume Properties
  Accessible surface: 642.922  Positive charged surface: 469.646  Negative charged surface: 173.277  Volume: 350.75
  Hydrophobic surface: 445.79  Hydrophilic surface: 197.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00991128
CHEMDIV-ZINC05135776