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


CHEMDIV-ZINC05150600

 MMsINC code: MMs00992948
Type: Neutral
Formula: C25H32N4O
SMILES:   O=C(NC1CCCCCC1)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C
InChI:   InChI=1/C25H32N4O/c1-17-22(15-16-23(30)27-20-11-7-4-5-8-12-20)18(2)26-25-24(17)19(3)28-29(25)21-13-9-6-10-14-21/h6,9-10,13-14,20H,4-5,7-8,11-12,15-16H2,1-3H3,(H,27,30)

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)=122.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.558 g/mol  logS: -6.54097  SlogP: 5.11733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424631  Sterimol/B1: 2.49376  Sterimol/B2: 3.10154  Sterimol/B3: 4.71738
  Sterimol/B4: 7.88723  Sterimol/L: 20.6388 
 
 Surface and Volume Properties
  Accessible surface: 721.59  Positive charged surface: 472.766  Negative charged surface: 242.767  Volume: 415.875
  Hydrophobic surface: 669.908  Hydrophilic surface: 51.682
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.