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


ENAMINE-ZINC03288717

 MMsINC code: MMs01351971
Type: Neutral
Formula: C20H26N3O3+
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C[NH2+]Cc2cc(OC)ccc2)cc1
InChI:   InChI=1/C20H25N3O3/c1-25-19-4-2-3-16(13-19)14-21-15-20(24)22-17-5-7-18(8-6-17)23-9-11-26-12-10-23/h2-8,13,21H,9-12,14-15H2,1H3,(H,22,24)/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)=99.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -3.36669  SlogP: 1.5003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318288  Sterimol/B1: 2.2026  Sterimol/B2: 2.3825  Sterimol/B3: 5.39607
  Sterimol/B4: 7.03249  Sterimol/L: 21.4645 
 
 Surface and Volume Properties
  Accessible surface: 672.442  Positive charged surface: 511.539  Negative charged surface: 160.903  Volume: 360.125
  Hydrophobic surface: 562.611  Hydrophilic surface: 109.831
 
 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:  
   

Ions/Tautomers related molecules


MMs01351972
ENAMINE-ZINC03288717