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


PUBCHEM-ZINC03638930

 MMsINC code: MMs03030576
Type: Ionized
Formula: C16H20N+
SMILES:   [NH2+](C(C(c1ccccc1)c1ccccc1)C)C
InChI:   InChI=1/C16H19N/c1-13(17-2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3/p+1/t13-/m0/s1

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)=61.0907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.343 g/mol  logS: -3.13213  SlogP: 2.4002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27099  Sterimol/B1: 2.39392  Sterimol/B2: 3.26554  Sterimol/B3: 4.40098
  Sterimol/B4: 8.48293  Sterimol/L: 12.2218 
 
 Surface and Volume Properties
  Accessible surface: 478.231  Positive charged surface: 320.425  Negative charged surface: 157.806  Volume: 258
  Hydrophobic surface: 420.272  Hydrophilic surface: 57.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03030575
PUBCHEM-ZINC03638930