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


ENAMINE-ZINC02646513

 MMsINC code: MMs01272530
Type: Neutral
Formula: C21H31N3O3
SMILES:   O=C1N(CC(=O)c2cc(n(CCC)c2C)C)C(=O)NC12CCCCCCC2
InChI:   InChI=1/C21H31N3O3/c1-4-12-23-15(2)13-17(16(23)3)18(25)14-24-19(26)21(22-20(24)27)10-8-6-5-7-9-11-21/h13H,4-12,14H2,1-3H3,(H,22,27)

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)=103.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -4.12831  SlogP: 3.99894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686424  Sterimol/B1: 2.21714  Sterimol/B2: 3.61766  Sterimol/B3: 5.47049
  Sterimol/B4: 6.52501  Sterimol/L: 18.4252 
 
 Surface and Volume Properties
  Accessible surface: 641.565  Positive charged surface: 436.306  Negative charged surface: 205.259  Volume: 373
  Hydrophobic surface: 506.586  Hydrophilic surface: 134.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.