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


ENAMINE-ZINC04469561

 MMsINC code: MMs01539832
Type: Neutral
Formula: C19H31N3O3
SMILES:   O=C1N(CC(=O)NC2CCCC(C)C2C)C(=O)NC12CCCCCC2
InChI:   InChI=1/C19H31N3O3/c1-13-8-7-9-15(14(13)2)20-16(23)12-22-17(24)19(21-18(22)25)10-5-3-4-6-11-19/h13-15H,3-12H2,1-2H3,(H,20,23)(H,21,25)/t13-,14+,15-/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)=54.8621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -4.38155  SlogP: 2.5721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667269  Sterimol/B1: 3.01062  Sterimol/B2: 3.3625  Sterimol/B3: 4.9288
  Sterimol/B4: 5.50971  Sterimol/L: 17.5115 
 
 Surface and Volume Properties
  Accessible surface: 600.324  Positive charged surface: 426.189  Negative charged surface: 174.135  Volume: 345.5
  Hydrophobic surface: 457.06  Hydrophilic surface: 143.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.