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


CHEMDIV-ZINC06805895

 MMsINC code: MMs01033160
Type: Neutral
Formula: C19H26N4O2
SMILES:   O1Cc2c(n(nc2)CC(=O)NCCN(CC)CC)-c2cc(ccc12)C
InChI:   InChI=1/C19H26N4O2/c1-4-22(5-2)9-8-20-18(24)12-23-19-15(11-21-23)13-25-17-7-6-14(3)10-16(17)19/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(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)=87.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -3.48169  SlogP: 2.74172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700815  Sterimol/B1: 3.52599  Sterimol/B2: 3.81443  Sterimol/B3: 4.58044
  Sterimol/B4: 7.81895  Sterimol/L: 16.1471 
 
 Surface and Volume Properties
  Accessible surface: 637.335  Positive charged surface: 465.588  Negative charged surface: 171.746  Volume: 345.875
  Hydrophobic surface: 506.859  Hydrophilic surface: 130.476
 
 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


MMs01033161
CHEMDIV-ZINC06805895