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


KEYORGANICS-ZINC04084740

 MMsINC code: MMs02121353
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(CC(O)CNCCCOC)c1c2cc([nH]c2ccc1)C
InChI:   InChI=1/C16H24N2O3/c1-12-9-14-15(18-12)5-3-6-16(14)21-11-13(19)10-17-7-4-8-20-2/h3,5-6,9,13,17-19H,4,7-8,10-11H2,1-2H3/t13-/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)=62.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -1.94736  SlogP: 1.84212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146889  Sterimol/B1: 2.28859  Sterimol/B2: 2.51629  Sterimol/B3: 3.53593
  Sterimol/B4: 7.97805  Sterimol/L: 20.6717 
 
 Surface and Volume Properties
  Accessible surface: 612.83  Positive charged surface: 461.422  Negative charged surface: 145.844  Volume: 302.125
  Hydrophobic surface: 512.585  Hydrophilic surface: 100.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02121354
KEYORGANICS-ZINC04084740