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


PUBCHEM-ZINC01000071

 MMsINC code: MMs02753365
Type: Neutral
Formula: C21H21Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)Nc1c(n(nc1C)Cc1ccccc1)C)C
InChI:   InChI=1/C21H21Cl2N3O2/c1-13-20(14(2)26(25-13)12-16-7-5-4-6-8-16)24-21(27)15(3)28-19-10-9-17(22)11-18(19)23/h4-11,15H,12H2,1-3H3,(H,24,27)/t15-/m1/s1

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)=115.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.324 g/mol  logS: -5.95221  SlogP: 5.52744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602252  Sterimol/B1: 2.21225  Sterimol/B2: 3.61787  Sterimol/B3: 4.17359
  Sterimol/B4: 6.86154  Sterimol/L: 20.2675 
 
 Surface and Volume Properties
  Accessible surface: 687.38  Positive charged surface: 343.122  Negative charged surface: 344.258  Volume: 384.625
  Hydrophobic surface: 612.425  Hydrophilic surface: 74.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.