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


CHEMDIV-ZINC04910439

 MMsINC code: MMs00964336
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C26H25N3O2/c1-3-18-8-12-20(13-9-18)28-25-16-23(22-6-4-5-7-24(22)29-25)26(30)27-17-19-10-14-21(31-2)15-11-19/h4-16H,3,17H2,1-2H3,(H,27,30)(H,28,29)

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)=109.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.85855  SlogP: 5.74577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348297  Sterimol/B1: 2.92683  Sterimol/B2: 3.19053  Sterimol/B3: 4.27786
  Sterimol/B4: 10.9807  Sterimol/L: 19.9235 
 
 Surface and Volume Properties
  Accessible surface: 738.02  Positive charged surface: 472.498  Negative charged surface: 260.275  Volume: 412.625
  Hydrophobic surface: 630.46  Hydrophilic surface: 107.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.