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


CHEMDIV-ZINC04992552

 MMsINC code: MMs00977606
Type: Neutral
Formula: C19H24N4O3
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NCCCN(CC)CC)cccc2
InChI:   InChI=1/C19H24N4O3/c1-3-22(4-2)11-7-10-20-17(24)13-23-18-14-8-5-6-9-16(14)26-19(25)15(18)12-21-23/h5-6,8-9,12H,3-4,7,10-11,13H2,1-2H3,(H,20,24)

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)=80.1224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -3.91706  SlogP: 2.1972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485161  Sterimol/B1: 2.36122  Sterimol/B2: 4.28073  Sterimol/B3: 4.99664
  Sterimol/B4: 6.66386  Sterimol/L: 17.9279 
 
 Surface and Volume Properties
  Accessible surface: 647.488  Positive charged surface: 444.8  Negative charged surface: 202.689  Volume: 346
  Hydrophobic surface: 476.738  Hydrophilic surface: 170.75
 
 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


MMs00977607
CHEMDIV-ZINC04992552