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


CHEMDIV-ZINC05235806

 MMsINC code: MMs00995539
Type: Neutral
Formula: C25H27N3O3
SMILES:   o1cccc1C(=O)NCCc1nc2c(n1CCCOc1ccc(cc1)CC)cccc2
InChI:   InChI=1/C25H27N3O3/c1-2-19-10-12-20(13-11-19)30-18-6-16-28-22-8-4-3-7-21(22)27-24(28)14-15-26-25(29)23-9-5-17-31-23/h3-5,7-13,17H,2,6,14-16,18H2,1H3,(H,26,29)

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)=68.0223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -6.29311  SlogP: 4.89964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660869  Sterimol/B1: 2.9466  Sterimol/B2: 4.55659  Sterimol/B3: 6.69465
  Sterimol/B4: 10.027  Sterimol/L: 18.8599 
 
 Surface and Volume Properties
  Accessible surface: 767.089  Positive charged surface: 463.745  Negative charged surface: 303.345  Volume: 417.75
  Hydrophobic surface: 655.287  Hydrophilic surface: 111.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.