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


CHEMBRIDGE-ZINC02461951

 MMsINC code: MMs00709487
Type: Neutral
Formula: C21H24ClN3O2
SMILES:   Clc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCN(C)C
InChI:   InChI=1/C21H24ClN3O2/c1-25(2)14-6-13-23-21(27)19(15-16-9-11-18(22)12-10-16)24-20(26)17-7-4-3-5-8-17/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,27)(H,24,26)/b19-15+

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)=101.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.895 g/mol  logS: -4.8768  SlogP: 3.1788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763407  Sterimol/B1: 2.87602  Sterimol/B2: 3.56905  Sterimol/B3: 3.87722
  Sterimol/B4: 10.1563  Sterimol/L: 17.4323 
 
 Surface and Volume Properties
  Accessible surface: 684.793  Positive charged surface: 430.073  Negative charged surface: 254.72  Volume: 375.875
  Hydrophobic surface: 624.779  Hydrophilic surface: 60.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules


MMs00709490
CHEMBRIDGE-ZINC02461951


MMs00709488
CHEMBRIDGE-ZINC02461951


MMs00709489
CHEMBRIDGE-ZINC02461951