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


ENAMINE-ZINC03356201

 MMsINC code: MMs01392812
Type: Ionized
Formula: C22H31N2O4+
SMILES:   O(CCC)c1ccc(cc1OC)C(=O)NCC([NH+](C)C)c1ccccc1OC
InChI:   InChI=1/C22H30N2O4/c1-6-13-28-20-12-11-16(14-21(20)27-5)22(25)23-15-18(24(2)3)17-9-7-8-10-19(17)26-4/h7-12,14,18H,6,13,15H2,1-5H3,(H,23,25)/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)=78.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.5 g/mol  logS: -3.85253  SlogP: 2.2037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721913  Sterimol/B1: 3.41389  Sterimol/B2: 3.78875  Sterimol/B3: 4.67014
  Sterimol/B4: 7.28996  Sterimol/L: 20.5141 
 
 Surface and Volume Properties
  Accessible surface: 715.326  Positive charged surface: 572.714  Negative charged surface: 142.612  Volume: 401.125
  Hydrophobic surface: 621.328  Hydrophilic surface: 93.998
 
 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:


MMs01392811
ENAMINE-ZINC03356201