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


PUBCHEM-ZINC05161436

 MMsINC code: MMs03216886
Type: Neutral
Formula: C19H26N4O
SMILES:   Oc1cc2c3c(n(c2cc1)C)c(cnc3NCC(CN(C)C)C)C
InChI:   InChI=1/C19H26N4O/c1-12(11-22(3)4)9-20-19-17-15-8-14(24)6-7-16(15)23(5)18(17)13(2)10-21-19/h6-8,10,12,24H,9,11H2,1-5H3,(H,20,21)/t12-/m0/s1

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)=75.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -2.365  SlogP: 3.70932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375926  Sterimol/B1: 2.4698  Sterimol/B2: 3.54162  Sterimol/B3: 3.84028
  Sterimol/B4: 9.65987  Sterimol/L: 16.6091 
 
 Surface and Volume Properties
  Accessible surface: 605.582  Positive charged surface: 458.482  Negative charged surface: 134.92  Volume: 339.625
  Hydrophobic surface: 514.907  Hydrophilic surface: 90.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03216887
PUBCHEM-ZINC05161436