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


ENAMINE-ZINC06559397

 MMsINC code: MMs01673935
Type: Ionized
Formula: C21H25N2O4+
SMILES:   O1c2cc(ccc2OC1)C(=O)NCC([NH+]1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H24N2O4/c1-25-17-7-4-15(5-8-17)18(23-10-2-3-11-23)13-22-21(24)16-6-9-19-20(12-16)27-14-26-19/h4-9,12,18H,2-3,10-11,13-14H2,1H3,(H,22,24)/p+1/t18-/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)=64.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.441 g/mol  logS: -3.73027  SlogP: 1.6692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648276  Sterimol/B1: 2.89741  Sterimol/B2: 3.08009  Sterimol/B3: 4.50921
  Sterimol/B4: 7.41963  Sterimol/L: 20.0641 
 
 Surface and Volume Properties
  Accessible surface: 639.572  Positive charged surface: 476.918  Negative charged surface: 162.653  Volume: 358.875
  Hydrophobic surface: 538.998  Hydrophilic surface: 100.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01673934
ENAMINE-ZINC06559397