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


CHEMDIV-ZINC03742085

 MMsINC code: MMs00916747
Type: Neutral
Formula: C25H26N2O3
SMILES:   O1CCOc2c1cc(NC(=O)C(N(CC)c1cc(ccc1)C)c1ccccc1)cc2
InChI:   InChI=1/C25H26N2O3/c1-3-27(21-11-7-8-18(2)16-21)24(19-9-5-4-6-10-19)25(28)26-20-12-13-22-23(17-20)30-15-14-29-22/h4-13,16-17,24H,3,14-15H2,1-2H3,(H,26,28)/t24-/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)=166.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -6.12735  SlogP: 5.06802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086308  Sterimol/B1: 3.26447  Sterimol/B2: 3.5983  Sterimol/B3: 4.71196
  Sterimol/B4: 8.57167  Sterimol/L: 18.1788 
 
 Surface and Volume Properties
  Accessible surface: 677.426  Positive charged surface: 448.493  Negative charged surface: 228.932  Volume: 400.125
  Hydrophobic surface: 608.87  Hydrophilic surface: 68.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.