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


IBS-ZINC05269210

 MMsINC code: MMs01936072
Type: Neutral
Formula: C19H22N4O
SMILES:   O1CCCC1CNC=1n2ncc(c2N=C(C=1)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H22N4O/c1-13-5-7-15(8-6-13)17-12-21-23-18(10-14(2)22-19(17)23)20-11-16-4-3-9-24-16/h5-8,10,12,16,20H,3-4,9,11H2,1-2H3/t16-/m1/s1

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)=112.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -4.62762  SlogP: 3.53152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316003  Sterimol/B1: 3.27514  Sterimol/B2: 3.33211  Sterimol/B3: 4.50224
  Sterimol/B4: 5.72859  Sterimol/L: 19.3159 
 
 Surface and Volume Properties
  Accessible surface: 615.578  Positive charged surface: 433.317  Negative charged surface: 182.261  Volume: 324.5
  Hydrophobic surface: 565.24  Hydrophilic surface: 50.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.