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


ENAMINE-ZINC06476233

 MMsINC code: MMs01663794
Type: Ionized
Formula: C18H24N3O+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)CCc2ccncc2)cc1
InChI:   InChI=1/C18H23N3O/c1-22-18-4-2-17(3-5-18)21-14-12-20(13-15-21)11-8-16-6-9-19-10-7-16/h2-7,9-10H,8,11-15H2,1H3/p+1

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)=109.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -1.95624  SlogP: 1.03777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035643  Sterimol/B1: 2.47251  Sterimol/B2: 3.90407  Sterimol/B3: 4.05488
  Sterimol/B4: 4.44205  Sterimol/L: 19.8278 
 
 Surface and Volume Properties
  Accessible surface: 585.579  Positive charged surface: 468.323  Negative charged surface: 117.256  Volume: 317.125
  Hydrophobic surface: 525.918  Hydrophilic surface: 59.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01663793
ENAMINE-ZINC06476233