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


ENAMINE-ZINC00098003

 MMsINC code: MMs01223986
Type: Neutral
Formula: C19H18N4O2
SMILES:   O(C)c1ccc(cc1)C1n2ncnc2NC(=C1)c1ccc(OC)cc1
InChI:   InChI=1/C19H18N4O2/c1-24-15-7-3-13(4-8-15)17-11-18(23-19(22-17)20-12-21-23)14-5-9-16(25-2)10-6-14/h3-12,18H,1-2H3,(H,20,21,22)/t18-/m0/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)=107.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -4.63236  SlogP: 3.4468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120263  Sterimol/B1: 2.14404  Sterimol/B2: 2.24166  Sterimol/B3: 5.8677
  Sterimol/B4: 9.74498  Sterimol/L: 16.1865 
 
 Surface and Volume Properties
  Accessible surface: 590.999  Positive charged surface: 406.096  Negative charged surface: 184.903  Volume: 321.25
  Hydrophobic surface: 465.222  Hydrophilic surface: 125.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.