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


ENAMINE-ZINC03500094

 MMsINC code: MMs01476319
Type: Neutral
Formula: C21H26N2O5
SMILES:   O=C1N(CCCC)C(=O)c2c1cc(cc2)C(OCC(=O)N1CCCCC1C)=O
InChI:   InChI=1/C21H26N2O5/c1-3-4-10-23-19(25)16-9-8-15(12-17(16)20(23)26)21(27)28-13-18(24)22-11-6-5-7-14(22)2/h8-9,12,14H,3-7,10-11,13H2,1-2H3/t14-/m0/s1

Download   format file 
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)=75.8452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -4.5086  SlogP: 2.6405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211285  Sterimol/B1: 2.10881  Sterimol/B2: 4.1079  Sterimol/B3: 4.65281
  Sterimol/B4: 4.70407  Sterimol/L: 22.5033 
 
 Surface and Volume Properties
  Accessible surface: 679.406  Positive charged surface: 467.408  Negative charged surface: 211.997  Volume: 369.75
  Hydrophobic surface: 504.809  Hydrophilic surface: 174.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.