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


CHEMDIV-ZINC06803429

 MMsINC code: MMs01030584
Type: Neutral
Formula: C20H18ClN3O
SMILES:   Clc1cc(ccc1)CN1N=C(n2c(cc3cc(ccc23)C)C1=O)CC
InChI:   InChI=1/C20H18ClN3O/c1-3-19-22-23(12-14-5-4-6-16(21)10-14)20(25)18-11-15-9-13(2)7-8-17(15)24(18)19/h4-11H,3,12H2,1-2H3

Download   format file 
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)=84.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.837 g/mol  logS: -5.68993  SlogP: 5.09712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080992  Sterimol/B1: 2.464  Sterimol/B2: 3.73285  Sterimol/B3: 4.24808
  Sterimol/B4: 9.3891  Sterimol/L: 16.0713 
 
 Surface and Volume Properties
  Accessible surface: 588.707  Positive charged surface: 307.993  Negative charged surface: 275.701  Volume: 333.125
  Hydrophobic surface: 513.549  Hydrophilic surface: 75.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.