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


PUBCHEM-ZINC05759535

 MMsINC code: MMs03373382
Type: Neutral
Formula: C14H26N4O3
SMILES:   O=C(NC(CC(C)C)C(=O)NCC(=O)N)C1NCCCC1
InChI:   InChI=1/C14H26N4O3/c1-9(2)7-11(13(20)17-8-12(15)19)18-14(21)10-5-3-4-6-16-10/h9-11,16H,3-8H2,1-2H3,(H2,15,19)(H,17,20)(H,18,21)/t10-,11+/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)=59.5128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.387 g/mol  logS: -2.29475  SlogP: -0.7391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770638  Sterimol/B1: 2.05367  Sterimol/B2: 3.18897  Sterimol/B3: 4.825
  Sterimol/B4: 6.72171  Sterimol/L: 16.9299 
 
 Surface and Volume Properties
  Accessible surface: 567.442  Positive charged surface: 421.458  Negative charged surface: 145.983  Volume: 298.125
  Hydrophobic surface: 331.289  Hydrophilic surface: 236.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03373383
PUBCHEM-ZINC05759535