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


PUBCHEM-ZINC02953742

 MMsINC code: MMs02966024
Type: Neutral
Formula: C14H22N2O2
SMILES:   O=C1N(C(CC1)C(=O)NCC=C)C1CCCCC1
InChI:   InChI=1/C14H22N2O2/c1-2-10-15-14(18)12-8-9-13(17)16(12)11-6-4-3-5-7-11/h2,11-12H,1,3-10H2,(H,15,18)/t12-/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)=34.4007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -2.02959  SlogP: 1.6123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104258  Sterimol/B1: 2.71049  Sterimol/B2: 3.14959  Sterimol/B3: 3.88774
  Sterimol/B4: 6.859  Sterimol/L: 14.6069 
 
 Surface and Volume Properties
  Accessible surface: 498.703  Positive charged surface: 361.565  Negative charged surface: 137.138  Volume: 257.125
  Hydrophobic surface: 385.424  Hydrophilic surface: 113.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.