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


PUBCHEM-ZINC02457459

 MMsINC code: MMs02888130
Type: Neutral
Formula: C17H27N3O3
SMILES:   O=C1NC(CC1)C(=O)NC1(CCCCC1)C(=O)NC1CCCC1
InChI:   InChI=1/C17H27N3O3/c21-14-9-8-13(19-14)15(22)20-17(10-4-1-5-11-17)16(23)18-12-6-2-3-7-12/h12-13H,1-11H2,(H,18,23)(H,19,21)(H,20,22)/t13-/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)=65.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -2.76784  SlogP: 1.1429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147185  Sterimol/B1: 2.51221  Sterimol/B2: 3.38019  Sterimol/B3: 3.55198
  Sterimol/B4: 9.77277  Sterimol/L: 13.298 
 
 Surface and Volume Properties
  Accessible surface: 546.628  Positive charged surface: 393.16  Negative charged surface: 153.468  Volume: 316.75
  Hydrophobic surface: 439.286  Hydrophilic surface: 107.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.