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


PUBCHEM-ZINC05818520

 MMsINC code: MMs03397646
Type: Ionized
Formula: C17H24N3O+
SMILES:   OC(C[NH+]1CCc2n(C)c(nc2C1)-c1cc(ccc1)C)C
InChI:   InChI=1/C17H23N3O/c1-12-5-4-6-14(9-12)17-18-15-11-20(10-13(2)21)8-7-16(15)19(17)3/h4-6,9,13,21H,7-8,10-11H2,1-3H3/p+1/t13-/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)=62.1958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -3.50413  SlogP: 1.34289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513982  Sterimol/B1: 2.33232  Sterimol/B2: 2.92507  Sterimol/B3: 4.18679
  Sterimol/B4: 7.26155  Sterimol/L: 17.0383 
 
 Surface and Volume Properties
  Accessible surface: 561.544  Positive charged surface: 428.646  Negative charged surface: 132.898  Volume: 301.375
  Hydrophobic surface: 469.687  Hydrophilic surface: 91.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03397645
PUBCHEM-ZINC05818520