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


CHEMDIV-ZINC00425655

 MMsINC code: MMs00851191
Type: Neutral
Formula: C16H18ClN3O3
SMILES:   Clc1cc(ccc1)-c1onc(c1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C16H18ClN3O3/c17-13-3-1-2-12(10-13)15-11-14(19-23-15)16(21)18-4-5-20-6-8-22-9-7-20/h1-3,10-11H,4-9H2,(H,18,21)

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)=84.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.791 g/mol  logS: -3.64912  SlogP: 2.057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151304  Sterimol/B1: 2.60311  Sterimol/B2: 2.94554  Sterimol/B3: 3.31001
  Sterimol/B4: 5.93022  Sterimol/L: 19.785 
 
 Surface and Volume Properties
  Accessible surface: 591.005  Positive charged surface: 362.841  Negative charged surface: 228.164  Volume: 304.375
  Hydrophobic surface: 495.93  Hydrophilic surface: 95.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00851192
CHEMDIV-ZINC00425655