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


NCID-ZINC01706366

 MMsINC code: MMs02334793
Type: Neutral
Formula: C20H21NO
SMILES:   OC(C1NCCCC1)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C20H21NO/c22-20(19-11-5-6-12-21-19)18-13-14-7-1-2-8-15(14)16-9-3-4-10-17(16)18/h1-4,7-10,13,19-22H,5-6,11-12H2/t19-,20+/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)=100.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.394 g/mol  logS: -5.43275  SlogP: 4.264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110184  Sterimol/B1: 2.67571  Sterimol/B2: 3.20453  Sterimol/B3: 4.47044
  Sterimol/B4: 8.22101  Sterimol/L: 14.4219 
 
 Surface and Volume Properties
  Accessible surface: 517.454  Positive charged surface: 318.487  Negative charged surface: 179.567  Volume: 298.625
  Hydrophobic surface: 478.353  Hydrophilic surface: 39.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02334794
NCID-ZINC01706366