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


NCID-ZINC01602383

 MMsINC code: MMs02255276
Type: Ionized
Formula: C16H28N3+
SMILES:   [NH+]1(CCCCC1)CCN(CCC)c1nccc(c1)C
InChI:   InChI=1/C16H27N3/c1-3-9-19(16-14-15(2)7-8-17-16)13-12-18-10-5-4-6-11-18/h7-8,14H,3-6,9-13H2,1-2H3/p+1

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)=21.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.421 g/mol  logS: -1.99596  SlogP: 1.67522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116136  Sterimol/B1: 2.52746  Sterimol/B2: 3.60819  Sterimol/B3: 3.61471
  Sterimol/B4: 8.36888  Sterimol/L: 13.8166 
 
 Surface and Volume Properties
  Accessible surface: 526.763  Positive charged surface: 425.625  Negative charged surface: 101.138  Volume: 297.375
  Hydrophobic surface: 473.626  Hydrophilic surface: 53.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02255274
NCID-ZINC01602383