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


ENAMINE-ZINC03195382

 MMsINC code: MMs01302744
Type: Neutral
Formula: C24H20N4O2
SMILES:   Oc1ccc(cc1)C1N(c2ccccc2)C(=O)Nc2n(nc(c12)C)-c1ccccc1
InChI:   InChI=1/C24H20N4O2/c1-16-21-22(17-12-14-20(29)15-13-17)27(18-8-4-2-5-9-18)24(30)25-23(21)28(26-16)19-10-6-3-7-11-19/h2-15,22,29H,1H3,(H,25,30)/t22-/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)=131.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -5.45297  SlogP: 5.12332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141137  Sterimol/B1: 2.56471  Sterimol/B2: 2.95621  Sterimol/B3: 6.54427
  Sterimol/B4: 7.91659  Sterimol/L: 16.3223 
 
 Surface and Volume Properties
  Accessible surface: 635.086  Positive charged surface: 357.014  Negative charged surface: 278.072  Volume: 378.125
  Hydrophobic surface: 525.13  Hydrophilic surface: 109.956
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.