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


CHEMDIV-ZINC06805876

 MMsINC code: MMs01033139
Type: Ionized
Formula: C20H27N4O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)Cn1ncc2c1-c1cc(ccc1OC2)C
InChI:   InChI=1/C20H26N4O3/c1-15-3-4-18-17(11-15)20-16(14-27-18)12-22-24(20)13-19(25)21-5-2-6-23-7-9-26-10-8-23/h3-4,11-12H,2,5-10,13-14H2,1H3,(H,21,25)/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)=79.1814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -3.29613  SlogP: 0.70512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371245  Sterimol/B1: 2.08081  Sterimol/B2: 3.50856  Sterimol/B3: 3.67939
  Sterimol/B4: 9.42226  Sterimol/L: 19.1423 
 
 Surface and Volume Properties
  Accessible surface: 664.636  Positive charged surface: 523.628  Negative charged surface: 141.008  Volume: 366.875
  Hydrophobic surface: 554.61  Hydrophilic surface: 110.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01033138
CHEMDIV-ZINC06805876