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


ENAMINE-ZINC03524581

 MMsINC code: MMs01490987
Type: Neutral
Formula: C20H24N4O5
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OC(C(=O)NC(=O)NCC)C)=O)CCCCC2
InChI:   InChI=1/C20H24N4O5/c1-3-21-20(28)23-17(25)12(2)29-19(27)13-8-9-14-15(11-13)22-16-7-5-4-6-10-24(16)18(14)26/h8-9,11-12H,3-7,10H2,1-2H3,(H2,21,23,25,28)/t12-/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)=44.6233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.435 g/mol  logS: -4.15878  SlogP: 2.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347669  Sterimol/B1: 2.65225  Sterimol/B2: 3.48963  Sterimol/B3: 4.71975
  Sterimol/B4: 5.19266  Sterimol/L: 22.5686 
 
 Surface and Volume Properties
  Accessible surface: 688.217  Positive charged surface: 463.091  Negative charged surface: 225.125  Volume: 368.75
  Hydrophobic surface: 470.298  Hydrophilic surface: 217.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.