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


CHEMBLOCK-ZINC04726520

 MMsINC code: MMs00574121
Type: Neutral
Formula: C18H29N3O3
SMILES:   O=C1N(CC)C(=O)CC1N1CCC(CC1)C(=O)N1CCC(CC1)C
InChI:   InChI=1/C18H29N3O3/c1-3-21-16(22)12-15(18(21)24)19-10-6-14(7-11-19)17(23)20-8-4-13(2)5-9-20/h13-15H,3-12H2,1-2H3/t15-/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)=32.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -1.9451  SlogP: 1.1043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971833  Sterimol/B1: 2.38993  Sterimol/B2: 2.45263  Sterimol/B3: 5.49294
  Sterimol/B4: 6.05479  Sterimol/L: 16.8312 
 
 Surface and Volume Properties
  Accessible surface: 584.248  Positive charged surface: 433.834  Negative charged surface: 150.413  Volume: 334.75
  Hydrophobic surface: 445.261  Hydrophilic surface: 138.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00574122
CHEMBLOCK-ZINC04726520