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


PUBCHEM-ZINC04691392

 MMsINC code: MMs03157882
Type: Neutral
Formula: C21H24ClN3O3
SMILES:   Clc1cc(C(=O)NN\C(=C/C(=O)Nc2ccc(cc2)C(CC)C)\C)c(O)cc1
InChI:   InChI=1/C21H24ClN3O3/c1-4-13(2)15-5-8-17(9-6-15)23-20(27)11-14(3)24-25-21(28)18-12-16(22)7-10-19(18)26/h5-13,24,26H,4H2,1-3H3,(H,23,27)(H,25,28)/b14-11-/t13-/m0/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)=117.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.894 g/mol  logS: -6.19538  SlogP: 4.336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312168  Sterimol/B1: 2.56873  Sterimol/B2: 3.09102  Sterimol/B3: 4.70677
  Sterimol/B4: 8.5015  Sterimol/L: 19.9315 
 
 Surface and Volume Properties
  Accessible surface: 707.134  Positive charged surface: 392.361  Negative charged surface: 314.773  Volume: 379.5
  Hydrophobic surface: 541.777  Hydrophilic surface: 165.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03157883
PUBCHEM-ZINC04691392