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


ENAMINE-ZINC06859676

 MMsINC code: MMs01707139
Type: Neutral
Formula: C23H31N2O3+
SMILES:   O1CCCC1CNC(=O)COc1ccc2c(cccc2)c1C[NH+]1CCCCC1
InChI:   InChI=1/C23H30N2O3/c26-23(24-15-19-8-6-14-27-19)17-28-22-11-10-18-7-2-3-9-20(18)21(22)16-25-12-4-1-5-13-25/h2-3,7,9-11,19H,1,4-6,8,12-17H2,(H,24,26)/p+1/t19-/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)=60.0815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -4.78194  SlogP: 2.349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048134  Sterimol/B1: 3.01689  Sterimol/B2: 3.62481  Sterimol/B3: 3.71381
  Sterimol/B4: 9.4364  Sterimol/L: 18.9486 
 
 Surface and Volume Properties
  Accessible surface: 686.162  Positive charged surface: 521.245  Negative charged surface: 155.798  Volume: 390.875
  Hydrophobic surface: 623.48  Hydrophilic surface: 62.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs01707140
ENAMINE-ZINC06859676