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


ENAMINE-ZINC04515714

 MMsINC code: MMs01544979
Type: Neutral
Formula: C20H25N3O5
SMILES:   O=C1N(CC(=O)NCc2ccc(cc2)C(OC)=O)C(=O)NC12CCCCC2C
InChI:   InChI=1/C20H25N3O5/c1-13-5-3-4-10-20(13)18(26)23(19(27)22-20)12-16(24)21-11-14-6-8-15(9-7-14)17(25)28-2/h6-9,13H,3-5,10-12H2,1-2H3,(H,21,24)(H,22,27)/t13-,20-/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)=51.2389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -4.0296  SlogP: 1.8565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508774  Sterimol/B1: 2.42012  Sterimol/B2: 4.28764  Sterimol/B3: 4.81031
  Sterimol/B4: 5.91375  Sterimol/L: 20.574 
 
 Surface and Volume Properties
  Accessible surface: 652.599  Positive charged surface: 463.13  Negative charged surface: 189.469  Volume: 361
  Hydrophobic surface: 474.806  Hydrophilic surface: 177.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.