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


ENAMINE-ZINC06552464

MMsINC code: MMs01672257

Type: Tautomer
Formula: C23H34N2O3
SMILES:   O(CC(O)CNCC(N(C)C)c1ccc(OC)cc1)c1c(C)c(ccc1C)C
InChI:   InChI=1/C23H34N2O3/c1-16-7-8-17(2)23(18(16)3)28-15-20(26)13-24-14-22(25(4)5)19-9-11-21(27-6)12-10-19/h7-12,20,22,24,26H,13-15H2,1-6H3/t20-,22+/m1/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)=149.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.536 g/mol  logS: -3.51069  SlogP: 3.34816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080635  Sterimol/B1: 2.25836  Sterimol/B2: 4.4502  Sterimol/B3: 5.39044
  Sterimol/B4: 7.22715  Sterimol/L: 20.6445 
 
 Surface and Volume Properties
  Accessible surface: 726.365  Positive charged surface: 541.15  Negative charged surface: 185.215  Volume: 407.125
  Hydrophobic surface: 666.304  Hydrophilic surface: 60.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01672256
ENAMINE-ZINC06552464