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


PUBCHEM-ZINC02037191

 MMsINC code: MMs02861738
Type: Ionized
Formula: C17H20N+
SMILES:   [NH+](C)(C)C1CC(c2c1cccc2)c1ccccc1
InChI:   InChI=1/C17H19N/c1-18(2)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17/h3-11,16-17H,12H2,1-2H3/p+1/t16-,17-/m1/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)=58.1446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.354 g/mol  logS: -3.26004  SlogP: 2.5033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182933  Sterimol/B1: 2.18847  Sterimol/B2: 3.28615  Sterimol/B3: 4.60362
  Sterimol/B4: 8.37738  Sterimol/L: 12.6545 
 
 Surface and Volume Properties
  Accessible surface: 485.145  Positive charged surface: 342.135  Negative charged surface: 143.01  Volume: 266.75
  Hydrophobic surface: 437.683  Hydrophilic surface: 47.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02861737
PUBCHEM-ZINC02037191