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


CHEMBRIDGE-ZINC04398622

 MMsINC code: MMs00769166
Type: Neutral
Formula: C19H23ClN4O
SMILES:   Clc1ccccc1N1CCN(CC1)CCNC(=O)Nc1ccccc1
InChI:   InChI=1/C19H23ClN4O/c20-17-8-4-5-9-18(17)24-14-12-23(13-15-24)11-10-21-19(25)22-16-6-2-1-3-7-16/h1-9H,10-15H2,(H2,21,22,25)

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)=134.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.873 g/mol  logS: -3.93096  SlogP: 3.2837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340922  Sterimol/B1: 3.0009  Sterimol/B2: 3.82594  Sterimol/B3: 3.8521
  Sterimol/B4: 5.42051  Sterimol/L: 20.7773 
 
 Surface and Volume Properties
  Accessible surface: 635.702  Positive charged surface: 408.018  Negative charged surface: 227.684  Volume: 345.875
  Hydrophobic surface: 558.087  Hydrophilic surface: 77.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00769167
CHEMBRIDGE-ZINC04398622