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


CHEMDIV-ZINC06750284

 MMsINC code: MMs01013065
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1ccccc1CNC(=O)CN1c2ncccc2OC(c2ccccc2)C1=O
InChI:   InChI=1/C22H18ClN3O3/c23-17-10-5-4-9-16(17)13-25-19(27)14-26-21-18(11-6-12-24-21)29-20(22(26)28)15-7-2-1-3-8-15/h1-12,20H,13-14H2,(H,25,27)/t20-/m1/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)=117.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -5.17598  SlogP: 3.88  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624771  Sterimol/B1: 2.21721  Sterimol/B2: 3.5117  Sterimol/B3: 5.24637
  Sterimol/B4: 7.58499  Sterimol/L: 18.2898 
 
 Surface and Volume Properties
  Accessible surface: 655.487  Positive charged surface: 362.549  Negative charged surface: 292.938  Volume: 368
  Hydrophobic surface: 559.362  Hydrophilic surface: 96.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.