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


NIH-ZINC00277025

 MMsINC code: MMs02520982
Type: Ionized
Formula: C18H29N2O+
SMILES:   O(C)c1cc(N2CC[NH+](CC2)C2CC(CCC2)C)ccc1
InChI:   InChI=1/C18H28N2O/c1-15-5-3-6-16(13-15)19-9-11-20(12-10-19)17-7-4-8-18(14-17)21-2/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3/p+1/t15-,16-/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)=93.7039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.443 g/mol  logS: -3.37137  SlogP: 1.9788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642384  Sterimol/B1: 3.60613  Sterimol/B2: 3.61481  Sterimol/B3: 3.71196
  Sterimol/B4: 5.59331  Sterimol/L: 17.0774 
 
 Surface and Volume Properties
  Accessible surface: 565.963  Positive charged surface: 462.424  Negative charged surface: 103.539  Volume: 319.75
  Hydrophobic surface: 512.987  Hydrophilic surface: 52.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02520981
NIH-ZINC00277025