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


PUBCHEM-ZINC06068326

 MMsINC code: MMs03521236
Type: Neutral
Formula: C21H29N2O2+
SMILES:   O(C)c1cc2c3CC[N+]4(CC(C=C)C(CC4c3[nH]c2cc1)CCO)C
InChI:   InChI=1/C21H29N2O2/c1-4-14-13-23(2)9-7-17-18-12-16(25-3)5-6-19(18)22-21(17)20(23)11-15(14)8-10-24/h4-6,12,14-15,20,22,24H,1,7-11,13H2,2-3H3/q+1/t14-,15-,20-,23+/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)=119.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.475 g/mol  logS: -2.79535  SlogP: 3.52027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504273  Sterimol/B1: 2.07006  Sterimol/B2: 3.5299  Sterimol/B3: 4.59076
  Sterimol/B4: 7.71651  Sterimol/L: 18.1789 
 
 Surface and Volume Properties
  Accessible surface: 595.887  Positive charged surface: 457.018  Negative charged surface: 134.247  Volume: 345.875
  Hydrophobic surface: 453.323  Hydrophilic surface: 142.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.