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


NCID-ZINC00409821

 MMsINC code: MMs02216893
Type: Neutral
Formula: C7H16N2O
SMILES:   O=C(NC(CCC)CC)N
InChI:   InChI=1/C7H16N2O/c1-3-5-6(4-2)9-7(8)10/h6H,3-5H2,1-2H3,(H3,8,9,10)/t6-/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)=-19.6067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.218 g/mol  logS: -1.2835  SlogP: 1.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114834  Sterimol/B1: 2.97914  Sterimol/B2: 3.00004  Sterimol/B3: 4.24648
  Sterimol/B4: 4.33627  Sterimol/L: 10.2011 
 
 Surface and Volume Properties
  Accessible surface: 360.143  Positive charged surface: 272.552  Negative charged surface: 87.5912  Volume: 157.875
  Hydrophobic surface: 211.023  Hydrophilic surface: 149.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.