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


CHEMDIV-ZINC06805385

 MMsINC code: MMs01032616
Type: Neutral
Formula: C25H28N4O2
SMILES:   O1Cc2c(n(nc2)CC(=O)Nc2ccc(cc2)CN2CCC(CC2)C)-c2c1cccc2
InChI:   InChI=1/C25H28N4O2/c1-18-10-12-28(13-11-18)15-19-6-8-21(9-7-19)27-24(30)16-29-25-20(14-26-29)17-31-23-5-3-2-4-22(23)25/h2-9,14,18H,10-13,15-17H2,1H3,(H,27,30)

Download   format file 
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)=113.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -5.42014  SlogP: 5.1123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646144  Sterimol/B1: 2.95181  Sterimol/B2: 4.13383  Sterimol/B3: 4.9767
  Sterimol/B4: 6.70762  Sterimol/L: 19.5595 
 
 Surface and Volume Properties
  Accessible surface: 713.516  Positive charged surface: 513.751  Negative charged surface: 199.765  Volume: 409.625
  Hydrophobic surface: 602.632  Hydrophilic surface: 110.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01032617
CHEMDIV-ZINC06805385