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


ENAMINE-ZINC03563737

 MMsINC code: MMs01510272
Type: Neutral
Formula: C14H21N3O3
SMILES:   O=C1N(CC(=O)NC2CC2)C(=O)NC12CCCCC2C
InChI:   InChI=1/C14H21N3O3/c1-9-4-2-3-7-14(9)12(19)17(13(20)16-14)8-11(18)15-10-5-6-10/h9-10H,2-8H2,1H3,(H,15,18)(H,16,20)/t9-,14+/m1/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)=24.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.34 g/mol  logS: -2.43235  SlogP: 0.7657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715873  Sterimol/B1: 2.53141  Sterimol/B2: 3.86497  Sterimol/B3: 4.05965
  Sterimol/B4: 5.77722  Sterimol/L: 15.177 
 
 Surface and Volume Properties
  Accessible surface: 503.517  Positive charged surface: 348.07  Negative charged surface: 155.447  Volume: 270.625
  Hydrophobic surface: 324.604  Hydrophilic surface: 178.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.