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


ENAMINE-ZINC06114353

 MMsINC code: MMs01658115
Type: Neutral
Formula: C21H28N2O4
SMILES:   O=C1N(CCC1)Cc1ccc(cc1)C(OC(C(=O)NC1CCCCC1)C)=O
InChI:   InChI=1/C21H28N2O4/c1-15(20(25)22-18-6-3-2-4-7-18)27-21(26)17-11-9-16(10-12-17)14-23-13-5-8-19(23)24/h9-12,15,18H,2-8,13-14H2,1H3,(H,22,25)/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)=52.8169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -4.0102  SlogP: 3.0696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398271  Sterimol/B1: 2.26523  Sterimol/B2: 3.3973  Sterimol/B3: 3.97015
  Sterimol/B4: 8.34579  Sterimol/L: 19.6968 
 
 Surface and Volume Properties
  Accessible surface: 687.64  Positive charged surface: 481.424  Negative charged surface: 206.217  Volume: 370.375
  Hydrophobic surface: 553.967  Hydrophilic surface: 133.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.