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


ENAMINE-ZINC03369225

 MMsINC code: MMs01400693
Type: Neutral
Formula: C18H29N3O5
SMILES:   O=C1N(CC(OCC(=O)NC2CCCCC2C)=O)C(=O)NC1(CC)CC
InChI:   InChI=1/C18H29N3O5/c1-4-18(5-2)16(24)21(17(25)20-18)10-15(23)26-11-14(22)19-13-9-7-6-8-12(13)3/h12-13H,4-11H2,1-3H3,(H,19,22)(H,20,25)/t12-,13-/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)=29.3018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.446 g/mol  logS: -3.3461  SlogP: 1.3351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0476312  Sterimol/B1: 2.11408  Sterimol/B2: 3.61104  Sterimol/B3: 4.56418
  Sterimol/B4: 6.20658  Sterimol/L: 19.3308 
 
 Surface and Volume Properties
  Accessible surface: 643.297  Positive charged surface: 454.968  Negative charged surface: 188.329  Volume: 357
  Hydrophobic surface: 437.845  Hydrophilic surface: 205.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.