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


PUBCHEM-ZINC06235661

 MMsINC code: MMs03628888
Type: Neutral
Formula: C14H18N2O3
SMILES:   OC(=O)C1NC(C2Nc3c(C2C1)cccc3)(CO)C
InChI:   InChI=1/C14H18N2O3/c1-14(7-17)12-9(6-11(16-14)13(18)19)8-4-2-3-5-10(8)15-12/h2-5,9,11-12,15-17H,6-7H2,1H3,(H,18,19)/t9-,11+,12+,14+/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)=98.9915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -1.47783  SlogP: 0.7618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160518  Sterimol/B1: 2.07022  Sterimol/B2: 3.57356  Sterimol/B3: 5.28851
  Sterimol/B4: 6.74421  Sterimol/L: 11.761 
 
 Surface and Volume Properties
  Accessible surface: 462.651  Positive charged surface: 307.091  Negative charged surface: 155.56  Volume: 247.875
  Hydrophobic surface: 285.482  Hydrophilic surface: 177.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03628889
PUBCHEM-ZINC06235661