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


PUBCHEM-ZINC06382462

 MMsINC code: MMs03697544
Type: Ionized
Formula: C18H24ClN6O+
SMILES:   Clc1ccc(Nc2ncnc3n(cnc23)CC(O)C[NH+](CC)CC)cc1
InChI:   InChI=1/C18H23ClN6O/c1-3-24(4-2)9-15(26)10-25-12-22-16-17(20-11-21-18(16)25)23-14-7-5-13(19)6-8-14/h5-8,11-12,15,26H,3-4,9-10H2,1-2H3,(H,20,21,23)/p+1/t15-/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)=50.4215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.884 g/mol  logS: -4.3572  SlogP: 1.7753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479976  Sterimol/B1: 2.56837  Sterimol/B2: 4.79164  Sterimol/B3: 4.86753
  Sterimol/B4: 5.88932  Sterimol/L: 20.4517 
 
 Surface and Volume Properties
  Accessible surface: 661.511  Positive charged surface: 451.511  Negative charged surface: 210  Volume: 359.125
  Hydrophobic surface: 506.822  Hydrophilic surface: 154.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03697543
PUBCHEM-ZINC06382462