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


SIAL-ZINC02554966

 MMsINC code: MMs03914485
Type: Neutral
Formula: C13H24N4O3
SMILES:   O=C(NC(CC(C)C)C(=O)NCC(=O)N)C1NCCC1
InChI:   InChI=1/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/t9-,10-/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)=71.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.36 g/mol  logS: -2.09298  SlogP: -1.1292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757286  Sterimol/B1: 2.03818  Sterimol/B2: 3.36583  Sterimol/B3: 3.44924
  Sterimol/B4: 7.82444  Sterimol/L: 16.1027 
 
 Surface and Volume Properties
  Accessible surface: 537.72  Positive charged surface: 392.313  Negative charged surface: 145.408  Volume: 277.875
  Hydrophobic surface: 308.094  Hydrophilic surface: 229.626
 
 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


MMs03914486
SIAL-ZINC02554966