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


CHEMDIV-ZINC06804437

 MMsINC code: MMs01031683
Type: Neutral
Formula: C21H18ClN3O3
SMILES:   Clc1ccc(cc1)-c1n(cc2N(C)C(=O)N(C)C(=O)c12)-c1cc(ccc1O)C
InChI:   InChI=1/C21H18ClN3O3/c1-12-4-9-17(26)15(10-12)25-11-16-18(20(27)24(3)21(28)23(16)2)19(25)13-5-7-14(22)8-6-13/h4-11,26H,1-3H3

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)=74.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.846 g/mol  logS: -5.12845  SlogP: 4.45352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121801  Sterimol/B1: 2.27629  Sterimol/B2: 2.9977  Sterimol/B3: 5.87808
  Sterimol/B4: 10.2824  Sterimol/L: 14.5839 
 
 Surface and Volume Properties
  Accessible surface: 621.387  Positive charged surface: 389.447  Negative charged surface: 231.94  Volume: 357.375
  Hydrophobic surface: 515.453  Hydrophilic surface: 105.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.