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


NCID-ZINC01721032

 MMsINC code: MMs02345921
Type: Neutral
Formula: C17H20N+
SMILES:   [NH3+]C(C1CCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C17H19N/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-5,7-9,11,16-17H,6,10,12,18H2/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)=55.6702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.354 g/mol  logS: -3.94365  SlogP: 3.18517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383426  Sterimol/B1: 2.4918  Sterimol/B2: 3.15327  Sterimol/B3: 5.48172
  Sterimol/B4: 6.53787  Sterimol/L: 11.2465 
 
 Surface and Volume Properties
  Accessible surface: 469.816  Positive charged surface: 319.779  Negative charged surface: 150.037  Volume: 263.25
  Hydrophobic surface: 413.817  Hydrophilic surface: 55.999
 
 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:  
   

Ions/Tautomers related molecules


MMs02345922
NCID-ZINC01721032