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


CHEMDIV-ZINC07000057

 MMsINC code: MMs01069102
Type: Ionized
Formula: C16H26N3O2+
SMILES:   o1nc(c2CCCCCc12)C(=O)NCCC[NH+]1CCCC1
InChI:   InChI=1/C16H25N3O2/c20-16(17-9-6-12-19-10-4-5-11-19)15-13-7-2-1-3-8-14(13)21-18-15/h1-12H2,(H,17,20)/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)=17.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.403 g/mol  logS: -2.56196  SlogP: 0.74204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363003  Sterimol/B1: 2.91888  Sterimol/B2: 3.12917  Sterimol/B3: 3.63749
  Sterimol/B4: 6.00459  Sterimol/L: 18.072 
 
 Surface and Volume Properties
  Accessible surface: 568.11  Positive charged surface: 464.246  Negative charged surface: 103.864  Volume: 303.25
  Hydrophobic surface: 469.775  Hydrophilic surface: 98.335
 
 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:


MMs01069101
CHEMDIV-ZINC07000057