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


PUBCHEM-ZINC03736754

 MMsINC code: MMs03064180
Type: Ionized
Formula: C23H29N2O2+
SMILES:   O(C)c1cc(C(C)(C)C)c(OC)cc1C1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C23H28N2O2/c1-23(2,3)17-13-19(26-4)16(12-20(17)27-5)21-22-15(10-11-24-21)14-8-6-7-9-18(14)25-22/h6-9,12-13,21,24-25H,10-11H2,1-5H3/p+1/t21-/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)=77.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -5.30247  SlogP: 3.78697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125617  Sterimol/B1: 3.67342  Sterimol/B2: 4.38701  Sterimol/B3: 5.55839
  Sterimol/B4: 6.00846  Sterimol/L: 16.4276 
 
 Surface and Volume Properties
  Accessible surface: 650.043  Positive charged surface: 508.404  Negative charged surface: 136.458  Volume: 381.375
  Hydrophobic surface: 552.767  Hydrophilic surface: 97.276
 
 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:


MMs03064179
PUBCHEM-ZINC03736754