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


CHEMDIV-ZINC06805893

 MMsINC code: MMs01033157
Type: Neutral
Formula: C20H28N4O2
SMILES:   O1Cc2c(n(nc2)CC(=O)NCCCN(CC)CC)-c2cc(ccc12)C
InChI:   InChI=1/C20H28N4O2/c1-4-23(5-2)10-6-9-21-19(25)13-24-20-16(12-22-24)14-26-18-8-7-15(3)11-17(18)20/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3,(H,21,25)

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)=76.1579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -3.68346  SlogP: 3.13182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480408  Sterimol/B1: 2.43822  Sterimol/B2: 3.71073  Sterimol/B3: 4.87401
  Sterimol/B4: 7.85767  Sterimol/L: 17.4522 
 
 Surface and Volume Properties
  Accessible surface: 662.987  Positive charged surface: 491.999  Negative charged surface: 170.988  Volume: 364.125
  Hydrophobic surface: 533.344  Hydrophilic surface: 129.643
 
 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


MMs01033158
CHEMDIV-ZINC06805893