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


CHEMDIV-ZINC02208291

 MMsINC code: MMs00871799
Type: Ionized
Formula: C18H31N6O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCC(C)C)CN1CC[NH+](CC1)C)C
InChI:   InChI=1/C18H30N6O2/c1-13(2)6-7-24-14(12-23-10-8-20(3)9-11-23)19-16-15(24)17(25)22(5)18(26)21(16)4/h13H,6-12H2,1-5H3/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)=18.9727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.486 g/mol  logS: -1.97336  SlogP: 0.4341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063643  Sterimol/B1: 2.13345  Sterimol/B2: 2.45283  Sterimol/B3: 4.78202
  Sterimol/B4: 10.8579  Sterimol/L: 15.6097 
 
 Surface and Volume Properties
  Accessible surface: 645.703  Positive charged surface: 561.407  Negative charged surface: 84.2964  Volume: 368.875
  Hydrophobic surface: 484.712  Hydrophilic surface: 160.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00871798
CHEMDIV-ZINC02208291