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


ENAMINE-ZINC05105527

 MMsINC code: MMs01586480
Type: Neutral
Formula: C20H27N3O5
SMILES:   O=C1N(CC(C1)C(OCC(=O)NC(=O)NCC(C)C)=O)c1ccc(cc1)CC
InChI:   InChI=1/C20H27N3O5/c1-4-14-5-7-16(8-6-14)23-11-15(9-18(23)25)19(26)28-12-17(24)22-20(27)21-10-13(2)3/h5-8,13,15H,4,9-12H2,1-3H3,(H2,21,22,24,27)/t15-/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)=43.4398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -3.79738  SlogP: 1.62687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150843  Sterimol/B1: 2.35595  Sterimol/B2: 3.43575  Sterimol/B3: 4.27138
  Sterimol/B4: 4.72783  Sterimol/L: 25.5095 
 
 Surface and Volume Properties
  Accessible surface: 718.212  Positive charged surface: 484.198  Negative charged surface: 234.015  Volume: 375.375
  Hydrophobic surface: 482.791  Hydrophilic surface: 235.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.