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


CHEMDIV-ZINC06797596

 MMsINC code: MMs01026084
Type: Neutral
Formula: C22H31N5O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NCCN(CCCC)CC
InChI:   InChI=1/C22H31N5O2/c1-3-5-14-25(4-2)17-13-23-20(28)11-8-16-27-21-18(9-6-12-24-21)26-15-7-10-19(26)22(27)29/h6-7,9-10,12,15H,3-5,8,11,13-14,16-17H2,1-2H3,(H,23,28)

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)=38.5876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -2.49607  SlogP: 2.8509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488504  Sterimol/B1: 2.5208  Sterimol/B2: 2.92634  Sterimol/B3: 5.46281
  Sterimol/B4: 8.08276  Sterimol/L: 20.6175 
 
 Surface and Volume Properties
  Accessible surface: 745.357  Positive charged surface: 524.952  Negative charged surface: 220.405  Volume: 408.75
  Hydrophobic surface: 583.014  Hydrophilic surface: 162.343
 
 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


MMs01026085
CHEMDIV-ZINC06797596