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


ASINEX-ZINC06143139

 MMsINC code: MMs00441655
Type: Tautomer
Formula: C22H23N3
SMILES:   n1cc(ccc1)C1N(CCN1Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C22H23N3/c1-3-8-19(9-4-1)17-24-14-15-25(18-20-10-5-2-6-11-20)22(24)21-12-7-13-23-16-21/h1-13,16,22H,14-15,17-18H2

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)=87.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.447 g/mol  logS: -3.46145  SlogP: 4.7265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564857  Sterimol/B1: 2.72265  Sterimol/B2: 3.44305  Sterimol/B3: 4.04213
  Sterimol/B4: 9.01867  Sterimol/L: 16.3311 
 
 Surface and Volume Properties
  Accessible surface: 590.176  Positive charged surface: 375.195  Negative charged surface: 214.981  Volume: 345.25
  Hydrophobic surface: 562.753  Hydrophilic surface: 27.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00441654
ASINEX-ZINC06143139