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


IBS-ZINC05346699

 MMsINC code: MMs01942123
Type: Ionized
Formula: C18H26N5O+
SMILES:   o1cccc1Cn1c2ncnc(NCCC[NH+](C)C)c2c(C)c1C
InChI:   InChI=1/C18H25N5O/c1-13-14(2)23(11-15-7-5-10-24-15)18-16(13)17(20-12-21-18)19-8-6-9-22(3)4/h5,7,10,12H,6,8-9,11H2,1-4H3,(H,19,20,21)/p+1

Download   format file 
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)=25.2885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.44 g/mol  logS: -3.88503  SlogP: 1.90234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591643  Sterimol/B1: 2.43814  Sterimol/B2: 3.26534  Sterimol/B3: 4.31536
  Sterimol/B4: 7.66817  Sterimol/L: 18.48 
 
 Surface and Volume Properties
  Accessible surface: 626.055  Positive charged surface: 476.307  Negative charged surface: 144.225  Volume: 343.25
  Hydrophobic surface: 491.599  Hydrophilic surface: 134.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01942122
IBS-ZINC05346699