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


ASINEX-ZINC04861734

 MMsINC code: MMs00388351
Type: Neutral
Formula: C22H25ClN4O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C22H25ClN4O/c1-2-15-3-6-18(7-4-15)24-21(28)14-27-11-9-16(10-12-27)22-25-19-8-5-17(23)13-20(19)26-22/h3-8,13,16H,2,9-12,14H2,1H3,(H,24,28)(H,25,26)

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)=81.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.922 g/mol  logS: -5.71612  SlogP: 4.59677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287821  Sterimol/B1: 2.2468  Sterimol/B2: 2.40737  Sterimol/B3: 4.04794
  Sterimol/B4: 7.60107  Sterimol/L: 22.1159 
 
 Surface and Volume Properties
  Accessible surface: 706.391  Positive charged surface: 441.255  Negative charged surface: 265.136  Volume: 380
  Hydrophobic surface: 607.572  Hydrophilic surface: 98.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs00388352
ASINEX-ZINC04861734