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


CHEMDIV-ZINC00139731

 MMsINC code: MMs00834507
Type: Ionized
Formula: C17H23N2O+
SMILES:   Oc1c2c(nc(C)c1C[NH+]1CCC(CC1)C)cccc2
InChI:   InChI=1/C17H22N2O/c1-12-7-9-19(10-8-12)11-15-13(2)18-16-6-4-3-5-14(16)17(15)20/h3-6,12H,7-11H2,1-2H3,(H,18,20)/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)=40.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.384 g/mol  logS: -3.04129  SlogP: 2.33002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107849  Sterimol/B1: 2.10108  Sterimol/B2: 3.27786  Sterimol/B3: 4.19149
  Sterimol/B4: 7.10293  Sterimol/L: 15.5711 
 
 Surface and Volume Properties
  Accessible surface: 516.628  Positive charged surface: 372.011  Negative charged surface: 139.72  Volume: 288.5
  Hydrophobic surface: 435.395  Hydrophilic surface: 81.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00834506
CHEMDIV-ZINC00139731