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


ANALYTICONDISCOVERY-ZINC08300446

 MMsINC code: MMs00041717
Type: Ionized
Formula: C15H23N2O2+
SMILES:   o1cccc1C(=O)NCC1[NH+]2CC(C(C1)CC2)CC
InChI:   InChI=1/C15H22N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h3-4,7,11-13H,2,5-6,8-10H2,1H3,(H,16,18)/p+1/t11-,12-,13+/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)=27.7035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.361 g/mol  logS: -2.85239  SlogP: 0.7127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147036  Sterimol/B1: 2.27215  Sterimol/B2: 3.19849  Sterimol/B3: 4.67499
  Sterimol/B4: 7.0722  Sterimol/L: 14.6651 
 
 Surface and Volume Properties
  Accessible surface: 501.533  Positive charged surface: 367.473  Negative charged surface: 134.06  Volume: 269.875
  Hydrophobic surface: 424.824  Hydrophilic surface: 76.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00041716
ANALYTICONDISCOVERY-ZINC08300446