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


CHEMDIV-ZINC03895699

 MMsINC code: MMs00917550
Type: Neutral
Formula: C18H32N2O3
SMILES:   O1CCCC1CNC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C
InChI:   InChI=1/C18H32N2O3/c1-12(2)16(18(22)19-11-15-5-4-10-23-15)20-17(21)14-8-6-13(3)7-9-14/h12-16H,4-11H2,1-3H3,(H,19,22)(H,20,21)/t13-,14+,15-,16-/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)=70.6865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.465 g/mol  logS: -3.73119  SlogP: 2.2487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624697  Sterimol/B1: 2.36919  Sterimol/B2: 3.48334  Sterimol/B3: 3.60123
  Sterimol/B4: 6.23409  Sterimol/L: 17.5892 
 
 Surface and Volume Properties
  Accessible surface: 589.928  Positive charged surface: 459.441  Negative charged surface: 130.487  Volume: 335.125
  Hydrophobic surface: 477.693  Hydrophilic surface: 112.235
 
 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.