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


CHEMDIV-ZINC04910455

 MMsINC code: MMs00964343
Type: Neutral
Formula: C25H30N4O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C25H30N4O2/c1-2-19-8-10-20(11-9-19)27-24-18-22(21-6-3-4-7-23(21)28-24)25(30)26-12-5-13-29-14-16-31-17-15-29/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,26,30)(H,27,28)

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)=109.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.43141  SlogP: 3.99287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219763  Sterimol/B1: 2.39763  Sterimol/B2: 2.44169  Sterimol/B3: 4.30207
  Sterimol/B4: 10.8736  Sterimol/L: 22.1904 
 
 Surface and Volume Properties
  Accessible surface: 756.234  Positive charged surface: 545.218  Negative charged surface: 205.086  Volume: 423.25
  Hydrophobic surface: 645.788  Hydrophilic surface: 110.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00964344
CHEMDIV-ZINC04910455