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


ASINEX-ZINC04861753

 MMsINC code: MMs00388389
Type: Neutral
Formula: C22H25ClN4O
SMILES:   Clc1cccc(NC(=O)CN2CCC(CC2)c2[nH]c3c(n2)cc(cc3)C)c1C
InChI:   InChI=1/C22H25ClN4O/c1-14-6-7-19-20(12-14)26-22(25-19)16-8-10-27(11-9-16)13-21(28)24-18-5-3-4-17(23)15(18)2/h3-7,12,16H,8-11,13H2,1-2H3,(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)=92.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.922 g/mol  logS: -5.36137  SlogP: 4.65124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237216  Sterimol/B1: 2.93163  Sterimol/B2: 3.82044  Sterimol/B3: 4.80173
  Sterimol/B4: 4.97719  Sterimol/L: 22.2517 
 
 Surface and Volume Properties
  Accessible surface: 691.193  Positive charged surface: 429.334  Negative charged surface: 261.859  Volume: 380
  Hydrophobic surface: 624.094  Hydrophilic surface: 67.099
 
 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


MMs00388390
ASINEX-ZINC04861753