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


PUBCHEM-ZINC06855280

 MMsINC code: MMs03875144
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(N)C1CC(CCC1)CCN
InChI:   InChI=1/C9H18N2O/c10-5-4-7-2-1-3-8(6-7)9(11)12/h7-8H,1-6,10H2,(H2,11,12)/t7-,8+/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)=17.4941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -1.17786  SlogP: 0.6269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178863  Sterimol/B1: 2.37436  Sterimol/B2: 2.53982  Sterimol/B3: 4.27748
  Sterimol/B4: 5.16814  Sterimol/L: 11.7034 
 
 Surface and Volume Properties
  Accessible surface: 371.717  Positive charged surface: 297.29  Negative charged surface: 74.4279  Volume: 180.625
  Hydrophobic surface: 219.533  Hydrophilic surface: 152.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03875145
PUBCHEM-ZINC06855280