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


CHEMBLOCK-ZINC04171529

 MMsINC code: MMs00544891
Type: Tautomer
Formula: C27H30N2O2
SMILES:   O=C1CC(C\C(=N/CCc2c3cc(ccc3[nH]c2C)C)\C1C(=O)CC)c1ccccc1
InChI:   InChI=1/C27H30N2O2/c1-4-25(30)27-24(15-20(16-26(27)31)19-8-6-5-7-9-19)28-13-12-21-18(3)29-23-11-10-17(2)14-22(21)23/h5-11,14,20,27,29H,4,12-13,15-16H2,1-3H3/b28-24+/t20-,27+/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)=97.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -5.16816  SlogP: 5.51021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172315  Sterimol/B1: 2.16961  Sterimol/B2: 4.04631  Sterimol/B3: 5.3034
  Sterimol/B4: 12.411  Sterimol/L: 15.4613 
 
 Surface and Volume Properties
  Accessible surface: 750.338  Positive charged surface: 474.505  Negative charged surface: 271.268  Volume: 426.375
  Hydrophobic surface: 645.919  Hydrophilic surface: 104.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00544890
CHEMBLOCK-ZINC04171529