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


CHEMDIV-ZINC04733616

 MMsINC code: MMs00945903
Type: Neutral
Formula: C24H24N4O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCc1ncccc1)c1cccnc1
InChI:   InChI=1/C24H24N4O4/c1-28-22(15-7-6-9-25-13-15)21(23(29)27-14-16-8-4-5-10-26-16)17-11-19(31-2)20(32-3)12-18(17)24(28)30/h4-13,21-22H,14H2,1-3H3,(H,27,29)/t21-,22+/m1/s1

Download   format file 
Drug Similarity  |  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)=132.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.48 g/mol  logS: -2.92922  SlogP: 3.0826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278824  Sterimol/B1: 2.18393  Sterimol/B2: 2.5208  Sterimol/B3: 7.58909
  Sterimol/B4: 9.69459  Sterimol/L: 16.3374 
 
 Surface and Volume Properties
  Accessible surface: 699.93  Positive charged surface: 530.2  Negative charged surface: 169.73  Volume: 403.875
  Hydrophobic surface: 598.026  Hydrophilic surface: 101.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.