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


ENAMINE-ZINC03531942

 MMsINC code: MMs01494200
Type: Neutral
Formula: C18H29N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCC2C)C(=O)NC12CCCCCC2
InChI:   InChI=1/C18H29N3O3/c1-13-8-4-5-9-14(13)19-15(22)12-21-16(23)18(20-17(21)24)10-6-2-3-7-11-18/h13-14H,2-12H2,1H3,(H,19,22)(H,20,24)/t13-,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)=43.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -3.86633  SlogP: 2.3261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534334  Sterimol/B1: 2.17022  Sterimol/B2: 2.50498  Sterimol/B3: 4.65053
  Sterimol/B4: 6.61858  Sterimol/L: 17.0552 
 
 Surface and Volume Properties
  Accessible surface: 587.46  Positive charged surface: 426.081  Negative charged surface: 161.38  Volume: 330.625
  Hydrophobic surface: 452.707  Hydrophilic surface: 134.753
 
 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.