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


NCID-ZINC01696227

 MMsINC code: MMs02326999
Type: Neutral
Formula: C18H24N2O2
SMILES:   OC(CNCCNCC(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H24N2O2/c21-17(15-7-3-1-4-8-15)13-19-11-12-20-14-18(22)16-9-5-2-6-10-16/h1-10,17-22H,11-14H2/t17-,18-/m1/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)=85.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -2.25514  SlogP: 1.8238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294255  Sterimol/B1: 3.0356  Sterimol/B2: 3.51297  Sterimol/B3: 3.85704
  Sterimol/B4: 4.22719  Sterimol/L: 20.9121 
 
 Surface and Volume Properties
  Accessible surface: 614.559  Positive charged surface: 395.326  Negative charged surface: 219.233  Volume: 313.375
  Hydrophobic surface: 503.703  Hydrophilic surface: 110.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02327000
NCID-ZINC01696227