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


SIAL-ZINC04790065

 MMsINC code: MMs03925432
Type: Neutral
Formula: C12H20N2O2
SMILES:   O=C(N)C1CC2C(CC(CC2)C(=O)N)CC1
InChI:   InChI=1/C12H20N2O2/c13-11(15)9-3-1-7-5-10(12(14)16)4-2-8(7)6-9/h7-10H,1-6H2,(H2,13,15)(H2,14,16)/t7-,8-,9-,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)=40.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -2.57538  SlogP: 0.7896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145651  Sterimol/B1: 2.45697  Sterimol/B2: 3.1143  Sterimol/B3: 4.07857
  Sterimol/B4: 5.61465  Sterimol/L: 13.0166 
 
 Surface and Volume Properties
  Accessible surface: 401.731  Positive charged surface: 299.165  Negative charged surface: 102.566  Volume: 220.5
  Hydrophobic surface: 221.557  Hydrophilic surface: 180.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.