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


CHEMSTAR-ZINC02455529

 MMsINC code: MMs01081293
Type: Tautomer
Formula: C27H36N2O3
SMILES:   O(C(=O)C=1C(C2C(=NC=1C)CC(CC2=O)(C)C)c1ccc(N(C)C)cc1)C1CCCCC
1
InChI:   InChI=1/C27H36N2O3/c1-17-23(26(31)32-20-9-7-6-8-10-20)24(18-11-13-19(14-12-18)29(4)5)25-21(28-17)15-27(2,3)16-22(25)30/h11-14,20,24-25H,6-10,15-16H2,1-5H3/t24-,25-/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)=196.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.596 g/mol  logS: -5.49719  SlogP: 5.446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11778  Sterimol/B1: 2.35702  Sterimol/B2: 2.41967  Sterimol/B3: 5.89609
  Sterimol/B4: 11.2871  Sterimol/L: 17.3384 
 
 Surface and Volume Properties
  Accessible surface: 705.937  Positive charged surface: 562.839  Negative charged surface: 143.097  Volume: 442
  Hydrophobic surface: 643.362  Hydrophilic surface: 62.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01081288
CHEMSTAR-ZINC02455529