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


ASINEX-ZINC04713610

 MMsINC code: MMs00363112
Type: Ionized
Formula: C25H26ClN2O+
SMILES:   Clc1ccccc1C([NH+]1CCCC1)C(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H25ClN2O/c26-22-16-8-7-15-21(22)24(28-17-9-10-18-28)25(29)27-23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-8,11-16,23-24H,9-10,17-18H2,(H,27,29)/p+1/t24-/m0/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)=81.2364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.949 g/mol  logS: -6.22698  SlogP: 4.1566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139248  Sterimol/B1: 2.48624  Sterimol/B2: 3.6361  Sterimol/B3: 4.5702
  Sterimol/B4: 10.9598  Sterimol/L: 13.8657 
 
 Surface and Volume Properties
  Accessible surface: 680.536  Positive charged surface: 402.207  Negative charged surface: 278.329  Volume: 410.875
  Hydrophobic surface: 647.864  Hydrophilic surface: 32.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00363111
ASINEX-ZINC04713610