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


IFLAB-ZINC02701928

 MMsINC code: MMs01996276
Type: Neutral
Formula: C16H22N2O3
SMILES:   O=C1NCCN(Cc2ccccc2)C1CC(OCCC)=O
InChI:   InChI=1/C16H22N2O3/c1-2-10-21-15(19)11-14-16(20)17-8-9-18(14)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,17,20)/t14-/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)=75.4666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.39681  SlogP: 1.5967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142727  Sterimol/B1: 3.10076  Sterimol/B2: 4.62768  Sterimol/B3: 4.72182
  Sterimol/B4: 7.0228  Sterimol/L: 14.4678 
 
 Surface and Volume Properties
  Accessible surface: 542.369  Positive charged surface: 383.025  Negative charged surface: 159.345  Volume: 289.75
  Hydrophobic surface: 434.114  Hydrophilic surface: 108.255
 
 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


MMs01996277
IFLAB-ZINC02701928