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


ASINEX-ZINC04740409

 MMsINC code: MMs00368741
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(C)c1ccc(cc1)C(=O)NCC(CN(C)C)C
InChI:   InChI=1/C14H22N2O2/c1-11(10-16(2)3)9-15-14(17)12-5-7-13(18-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,15,17)/t11-/m0/s1

Download   format file 
Drug Similarity  |  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)=53.3386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -1.88282  SlogP: 1.6227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418634  Sterimol/B1: 2.27228  Sterimol/B2: 3.06648  Sterimol/B3: 5.05506
  Sterimol/B4: 5.16359  Sterimol/L: 17.2285 
 
 Surface and Volume Properties
  Accessible surface: 526.333  Positive charged surface: 408.234  Negative charged surface: 118.099  Volume: 265.375
  Hydrophobic surface: 456.941  Hydrophilic surface: 69.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00368742
ASINEX-ZINC04740409