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


CHEMDIV-ZINC06744619

 MMsINC code: MMs01008730
Type: Neutral
Formula: C24H20N4O3
SMILES:   O(C)c1cc(ccc1)C1N(Cc2cccnc2)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C24H20N4O3/c1-31-17-8-4-7-16(12-17)23-20-21(18-9-2-3-10-19(18)29)26-27-22(20)24(30)28(23)14-15-6-5-11-25-13-15/h2-13,23,29H,14H2,1H3,(H,26,27)/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)=129.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -4.49765  SlogP: 4.2932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137106  Sterimol/B1: 2.36313  Sterimol/B2: 4.03345  Sterimol/B3: 4.0913
  Sterimol/B4: 10.9951  Sterimol/L: 15.2094 
 
 Surface and Volume Properties
  Accessible surface: 608.426  Positive charged surface: 414.267  Negative charged surface: 194.159  Volume: 382.875
  Hydrophobic surface: 442.489  Hydrophilic surface: 165.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.