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


CHEMDIV-ZINC03895795

 MMsINC code: MMs00917602
Type: Neutral
Formula: C20H35N3O4
SMILES:   O(CC)C(=O)N1CCN(CC1)C(=O)C(NC(=O)C1CCC(CC1)C)C(C)C
InChI:   InChI=1/C20H35N3O4/c1-5-27-20(26)23-12-10-22(11-13-23)19(25)17(14(2)3)21-18(24)16-8-6-15(4)7-9-16/h14-17H,5-13H2,1-4H3,(H,21,24)/t15-,16+,17-/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)=76.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.517 g/mol  logS: -3.54963  SlogP: 2.2542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107482  Sterimol/B1: 2.47837  Sterimol/B2: 2.95344  Sterimol/B3: 5.75816
  Sterimol/B4: 8.6977  Sterimol/L: 17.3931 
 
 Surface and Volume Properties
  Accessible surface: 676.728  Positive charged surface: 521.898  Negative charged surface: 154.83  Volume: 383.75
  Hydrophobic surface: 531.942  Hydrophilic surface: 144.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.