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


PUBCHEM-ZINC00484947

 MMsINC code: MMs02691564
Type: Neutral
Formula: C15H21N2O+
SMILES:   O=C1N2C(C3CC(C4[N+](C3)(CCC4)C)C2)=CC=C1
InChI:   InChI=1/C15H21N2O/c1-17-7-3-5-14(17)11-8-12(10-17)13-4-2-6-15(18)16(13)9-11/h2,4,6,11-12,14H,3,5,7-10H2,1H3/q+1/t11-,12-,14+,17+/m1/s1

Download   format file 
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)=105.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -1.5353  SlogP: 1.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354651  Sterimol/B1: 2.24304  Sterimol/B2: 3.74077  Sterimol/B3: 4.53109
  Sterimol/B4: 5.85862  Sterimol/L: 11.6988 
 
 Surface and Volume Properties
  Accessible surface: 426.211  Positive charged surface: 320.58  Negative charged surface: 105.631  Volume: 243.625
  Hydrophobic surface: 365.687  Hydrophilic surface: 60.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.