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


IBS-ZINC02416663

 MMsINC code: MMs01857035
Type: Neutral
Formula: C19H25N5O2
SMILES:   O1CCN(CC1)CCCNc1ncnc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C19H25N5O2/c1-2-26-14-4-5-16-15(12-14)17-18(23-16)19(22-13-21-17)20-6-3-7-24-8-10-25-11-9-24/h4-5,12-13,23H,2-3,6-11H2,1H3,(H,20,21,22)

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)=58.4246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.442 g/mol  logS: -3.26957  SlogP: 2.644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133891  Sterimol/B1: 3.1072  Sterimol/B2: 3.23669  Sterimol/B3: 3.75336
  Sterimol/B4: 6.54301  Sterimol/L: 22.4247 
 
 Surface and Volume Properties
  Accessible surface: 663.006  Positive charged surface: 520.31  Negative charged surface: 136.756  Volume: 349.875
  Hydrophobic surface: 513.791  Hydrophilic surface: 149.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01857036
IBS-ZINC02416663