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


ASINEX-ZINC01824865

 MMsINC code: MMs00258735
Type: Ionized
Formula: C15H21N2O+
SMILES:   OCC[NH2+]C1CCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C15H20N2O/c1-10-5-6-13-12(9-10)11-3-2-4-14(15(11)17-13)16-7-8-18/h5-6,9,14,16-18H,2-4,7-8H2,1H3/p+1/t14-/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)=27.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -2.4026  SlogP: 1.50489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732748  Sterimol/B1: 3.23715  Sterimol/B2: 3.99207  Sterimol/B3: 4.42163
  Sterimol/B4: 5.38107  Sterimol/L: 15.001 
 
 Surface and Volume Properties
  Accessible surface: 495.32  Positive charged surface: 378.332  Negative charged surface: 111.746  Volume: 258.375
  Hydrophobic surface: 407.66  Hydrophilic surface: 87.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00258734
ASINEX-ZINC01824865