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


ENAMINE-ZINC03242890

 MMsINC code: MMs01325913
Type: Neutral
Formula: C24H20N4O2
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C1NC(=O)c2c(N1)cccc2)-c1ccccc1
InChI:   InChI=1/C24H20N4O2/c1-30-18-13-11-16(12-14-18)22-20(15-28(27-22)17-7-3-2-4-8-17)23-25-21-10-6-5-9-19(21)24(29)26-23/h2-15,23,25H,1H3,(H,26,29)/t23-/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)=96.0275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -5.72441  SlogP: 4.4975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115003  Sterimol/B1: 3.99089  Sterimol/B2: 5.17169  Sterimol/B3: 6.14033
  Sterimol/B4: 6.75093  Sterimol/L: 17.034 
 
 Surface and Volume Properties
  Accessible surface: 660.1  Positive charged surface: 383.756  Negative charged surface: 276.344  Volume: 380.75
  Hydrophobic surface: 547.433  Hydrophilic surface: 112.667
 
 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: no related molecules available.