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


IBS-ZINC05268640

 MMsINC code: MMs01935986
Type: Neutral
Formula: C19H25N5O
SMILES:   O(C)c1ccc(-n2c3ncnc(NCCN(C)C)c3c(C)c2C)cc1
InChI:   InChI=1/C19H25N5O/c1-13-14(2)24(15-6-8-16(25-5)9-7-15)19-17(13)18(21-12-22-19)20-10-11-23(3)4/h6-9,12H,10-11H2,1-5H3,(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)=105.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.443 g/mol  logS: -4.06242  SlogP: 3.01944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319138  Sterimol/B1: 2.43644  Sterimol/B2: 3.23202  Sterimol/B3: 3.46125
  Sterimol/B4: 7.77836  Sterimol/L: 20.5715 
 
 Surface and Volume Properties
  Accessible surface: 634.666  Positive charged surface: 503.734  Negative charged surface: 125.127  Volume: 347.375
  Hydrophobic surface: 554.396  Hydrophilic surface: 80.27
 
 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


MMs01935987
IBS-ZINC05268640