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


ASINEX-ZINC02479784

 MMsINC code: MMs00272707
Type: Tautomer
Formula: C21H26N2
SMILES:   n1(c2c(cc(cc2)CN2CCC(CC2)C)c2c1cccc2)CC
InChI:   InChI=1/C21H26N2/c1-3-23-20-7-5-4-6-18(20)19-14-17(8-9-21(19)23)15-22-12-10-16(2)11-13-22/h4-9,14,16H,3,10-13,15H2,1-2H3

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)=52.6233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.453 g/mol  logS: -4.8835  SlogP: 5.5791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104481  Sterimol/B1: 2.42066  Sterimol/B2: 3.24002  Sterimol/B3: 5.20233
  Sterimol/B4: 8.34886  Sterimol/L: 16.1773 
 
 Surface and Volume Properties
  Accessible surface: 582.914  Positive charged surface: 406.441  Negative charged surface: 166.57  Volume: 333.125
  Hydrophobic surface: 532.484  Hydrophilic surface: 50.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00272706
ASINEX-ZINC02479784