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


COMGENEX-ZINC06832897

 MMsINC code: MMs01212193
Type: Neutral
Formula: C17H32N3O3+
SMILES:   O1CC(N(C(=O)CC)C12CC(CCC2)C)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C17H31N3O3/c1-5-15(21)20-14(16(22)18-9-10-19(3)4)12-23-17(20)8-6-7-13(2)11-17/h13-14H,5-12H2,1-4H3,(H,18,22)/p+1/t13-,14+,17+/m0/s1

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)=59.7527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.461 g/mol  logS: -2.24612  SlogP: -0.2091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107117  Sterimol/B1: 2.37972  Sterimol/B2: 2.5225  Sterimol/B3: 5.90445
  Sterimol/B4: 7.43658  Sterimol/L: 17.3413 
 
 Surface and Volume Properties
  Accessible surface: 600.787  Positive charged surface: 512.683  Negative charged surface: 88.1048  Volume: 344
  Hydrophobic surface: 462.634  Hydrophilic surface: 138.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:  
   

Ions/Tautomers related molecules


MMs01212194
COMGENEX-ZINC06832897