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


ACROSORGANICS-ZINC00044059

 MMsINC code: MMs00003019
Type: Ionized
Formula: C17H21N2+
SMILES:   [NH+]1(CCNCC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2/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)=78.9234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.369 g/mol  logS: -2.91562  SlogP: 1.3596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271622  Sterimol/B1: 2.38907  Sterimol/B2: 3.54747  Sterimol/B3: 4.10174
  Sterimol/B4: 9.58185  Sterimol/L: 10.772 
 
 Surface and Volume Properties
  Accessible surface: 500.579  Positive charged surface: 352.307  Negative charged surface: 148.272  Volume: 278.625
  Hydrophobic surface: 459.998  Hydrophilic surface: 40.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00003017
ACROSORGANICS-ZINC00044059