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


CHEMDIV-ZINC04572081

 MMsINC code: MMs00938170
Type: Neutral
Formula: C25H30N4O2
SMILES:   O(CC(=O)Nc1cc2c(nc(N3CCN(CC3)CC)cc2C)cc1)c1cc(ccc1)C
InChI:   InChI=1/C25H30N4O2/c1-4-28-10-12-29(13-11-28)24-15-19(3)22-16-20(8-9-23(22)27-24)26-25(30)17-31-21-7-5-6-18(2)14-21/h5-9,14-16H,4,10-13,17H2,1-3H3,(H,26,30)

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)=169.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.58068  SlogP: 4.01104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201872  Sterimol/B1: 2.49042  Sterimol/B2: 3.31775  Sterimol/B3: 5.40916
  Sterimol/B4: 6.58066  Sterimol/L: 24.064 
 
 Surface and Volume Properties
  Accessible surface: 751.17  Positive charged surface: 529.414  Negative charged surface: 217.455  Volume: 423.25
  Hydrophobic surface: 645.564  Hydrophilic surface: 105.606
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00938171
CHEMDIV-ZINC04572081