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


PUBCHEM-ZINC04981372

 MMsINC code: MMs03187629
Type: Ionized
Formula: C16H31N3+2
SMILES:   [NH+](CC[NH+](Cc1ccc(N(C)C)cc1)C)(CC)CC
InChI:   InChI=1/C16H29N3/c1-6-19(7-2)13-12-18(5)14-15-8-10-16(11-9-15)17(3)4/h8-11H,6-7,12-14H2,1-5H3/p+2

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)=83.8002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.445 g/mol  logS: -1.68727  SlogP: -0.0416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460887  Sterimol/B1: 2.28872  Sterimol/B2: 3.47095  Sterimol/B3: 3.68442
  Sterimol/B4: 6.88589  Sterimol/L: 17.7054 
 
 Surface and Volume Properties
  Accessible surface: 587.871  Positive charged surface: 496.038  Negative charged surface: 91.8323  Volume: 316.625
  Hydrophobic surface: 498.943  Hydrophilic surface: 88.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03187628
PUBCHEM-ZINC04981372