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


ENAMINE-ZINC06083742

 MMsINC code: MMs01653790
Type: Ionized
Formula: C22H26NO4+
SMILES:   O(CC(O)C[NH2+]C(C(O)c1ccc(O)cc1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H25NO4/c1-15(22(26)17-6-9-19(24)10-7-17)23-13-20(25)14-27-21-11-8-16-4-2-3-5-18(16)12-21/h2-12,15,20,22-26H,13-14H2,1H3/p+1/t15-,20+,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)=86.1557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.453 g/mol  logS: -4.38377  SlogP: 2.0661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437853  Sterimol/B1: 2.04558  Sterimol/B2: 3.59045  Sterimol/B3: 4.22262
  Sterimol/B4: 9.14678  Sterimol/L: 19.6461 
 
 Surface and Volume Properties
  Accessible surface: 677.436  Positive charged surface: 429.458  Negative charged surface: 237.39  Volume: 372.5
  Hydrophobic surface: 533.388  Hydrophilic surface: 144.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01653789
ENAMINE-ZINC06083742