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


CHEMDIV-ZINC02502264

 MMsINC code: MMs00882681
Type: Ionized
Formula: C23H27N2O2+
SMILES:   Oc1c2ncccc2c(cc1C[NH+]1CCCCC1)COCc1ccccc1
InChI:   InChI=1/C23H26N2O2/c26-23-19(15-25-12-5-2-6-13-25)14-20(21-10-7-11-24-22(21)23)17-27-16-18-8-3-1-4-9-18/h1,3-4,7-11,14,26H,2,5-6,12-13,15-17H2/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)=58.3239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.481 g/mol  logS: -4.09678  SlogP: 4.0252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797924  Sterimol/B1: 2.47047  Sterimol/B2: 3.81873  Sterimol/B3: 4.07975
  Sterimol/B4: 10.9684  Sterimol/L: 16.1201 
 
 Surface and Volume Properties
  Accessible surface: 675.297  Positive charged surface: 486.479  Negative charged surface: 182.592  Volume: 374
  Hydrophobic surface: 609.936  Hydrophilic surface: 65.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00882680
CHEMDIV-ZINC02502264