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


ENAMINE-ZINC02721387

 MMsINC code: MMs01286344
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(C)c1nc2c(n1CC=C)cccc2
InChI:   InChI=1/C22H25N3O4/c1-6-11-25-17-10-8-7-9-16(17)24-21(25)14(2)23-22(26)15-12-18(27-3)20(29-5)19(13-15)28-4/h6-10,12-14H,1,11H2,2-5H3,(H,23,26)/t14-/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)=100.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.41902  SlogP: 4.101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824209  Sterimol/B1: 1.969  Sterimol/B2: 3.94647  Sterimol/B3: 7.11271
  Sterimol/B4: 7.48032  Sterimol/L: 17.8088 
 
 Surface and Volume Properties
  Accessible surface: 699.621  Positive charged surface: 493.916  Negative charged surface: 205.705  Volume: 387.875
  Hydrophobic surface: 559.672  Hydrophilic surface: 139.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.