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


CHEMBLOCK-ZINC04171658

 MMsINC code: MMs00544985
Type: Neutral
Formula: C25H26N2O2
SMILES:   OC=1CC(C\C(=N/CCc2c3c([nH]c2C)cccc3)\C=1C(=O)C)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-16-20(21-10-6-7-11-22(21)27-16)12-13-26-23-14-19(18-8-4-3-5-9-18)15-24(29)25(23)17(2)28/h3-11,19,27,29H,12-15H2,1-2H3/b26-23+/t19-/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)=95.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -4.59413  SlogP: 5.43849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0683441  Sterimol/B1: 2.82419  Sterimol/B2: 4.16722  Sterimol/B3: 4.75147
  Sterimol/B4: 9.86646  Sterimol/L: 15.8363 
 
 Surface and Volume Properties
  Accessible surface: 671.96  Positive charged surface: 407.04  Negative charged surface: 260.282  Volume: 392.25
  Hydrophobic surface: 567.713  Hydrophilic surface: 104.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00544986
CHEMBLOCK-ZINC04171658


MMs00544987
CHEMBLOCK-ZINC04171658


MMs00544988
CHEMBLOCK-ZINC04171658