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


PUBCHEM-ZINC04556768

 MMsINC code: MMs03133630
Type: Neutral
Formula: C12H25N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)N)C(N)CC(C)C
InChI:   InChI=1/C12H25N3O2/c1-7(2)5-9(13)12(17)15-10(11(14)16)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H2,14,16)(H,15,17)/t9-,10+/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)=52.2309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: -2.85187  SlogP: 0.376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128854  Sterimol/B1: 2.93542  Sterimol/B2: 3.55765  Sterimol/B3: 4.01535
  Sterimol/B4: 6.33944  Sterimol/L: 12.6344 
 
 Surface and Volume Properties
  Accessible surface: 506.166  Positive charged surface: 355.794  Negative charged surface: 150.372  Volume: 258.625
  Hydrophobic surface: 251.902  Hydrophilic surface: 254.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03133631
PUBCHEM-ZINC04556768