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


ENAMINE-ZINC07060538

 MMsINC code: MMs01721568
Type: Neutral
Formula: C21H30NO3+
SMILES:   O(CC(O)C[NH+](Cc1ccc(OC)cc1)C)c1c(C)c(ccc1C)C
InChI:   InChI=1/C21H29NO3/c1-15-6-7-16(2)21(17(15)3)25-14-19(23)13-22(4)12-18-8-10-20(24-5)11-9-18/h6-11,19,23H,12-14H2,1-5H3/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)=81.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.475 g/mol  logS: -3.71936  SlogP: 2.34146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368465  Sterimol/B1: 2.11668  Sterimol/B2: 3.04262  Sterimol/B3: 3.84284
  Sterimol/B4: 7.46123  Sterimol/L: 20.0072 
 
 Surface and Volume Properties
  Accessible surface: 660.389  Positive charged surface: 485.966  Negative charged surface: 174.423  Volume: 369.875
  Hydrophobic surface: 596.893  Hydrophilic surface: 63.496
 
 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


MMs01721569
ENAMINE-ZINC07060538