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


CHEMSTAR-ZINC04045721

 MMsINC code: MMs01089485
Type: Tautomer
Formula: C29H34N2O4
SMILES:   O(CCOC(=O)C1C(C2C(=NC1=C)CCCC2=O)c1ccc(N(CC)CC)cc1)c1ccccc1
InChI:   InChI=1/C29H34N2O4/c1-4-31(5-2)22-16-14-21(15-17-22)27-26(20(3)30-24-12-9-13-25(32)28(24)27)29(33)35-19-18-34-23-10-7-6-8-11-23/h6-8,10-11,14-17,26-28H,3-5,9,12-13,18-19H2,1-2H3/t26-,27+,28-/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)=124.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.601 g/mol  logS: -5.22469  SlogP: 5.1923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0747068  Sterimol/B1: 2.48528  Sterimol/B2: 4.36289  Sterimol/B3: 5.90316
  Sterimol/B4: 10.6073  Sterimol/L: 19.8198 
 
 Surface and Volume Properties
  Accessible surface: 800.411  Positive charged surface: 545.912  Negative charged surface: 254.5  Volume: 473.5
  Hydrophobic surface: 660.7  Hydrophilic surface: 139.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01089483
CHEMSTAR-ZINC04045721