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


ASINEX-ZINC04595181

 MMsINC code: MMs00354302
Type: Neutral
Formula: C17H23N2+
SMILES:   [NH+]12CC(CC1(c1[nH]c3c(c1CC2)cccc3)C)CC
InChI:   InChI=1/C17H22N2/c1-3-12-10-17(2)16-14(8-9-19(17)11-12)13-6-4-5-7-15(13)18-16/h4-7,12,18H,3,8-11H2,1-2H3/p+1/t12-,17+/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)=50.2345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.385 g/mol  logS: -3.45521  SlogP: 2.56547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786867  Sterimol/B1: 2.87502  Sterimol/B2: 4.08294  Sterimol/B3: 4.3779
  Sterimol/B4: 5.02211  Sterimol/L: 15.5255 
 
 Surface and Volume Properties
  Accessible surface: 496.77  Positive charged surface: 361.039  Negative charged surface: 130.588  Volume: 276.5
  Hydrophobic surface: 426.498  Hydrophilic surface: 70.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00354303
ASINEX-ZINC04595181