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


NCID-ZINC05807713

 MMsINC code: MMs02498006
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(CC)c1ccc(cc1)C1=NN(CC)C(=O)C(C1)C1C(=NN(C1=O)c1ccccc1)C
InChI:   InChI=1/C24H26N4O3/c1-4-27-23(29)20(15-21(26-27)17-11-13-19(14-12-17)31-5-2)22-16(3)25-28(24(22)30)18-9-7-6-8-10-18/h6-14,20,22H,4-5,15H2,1-3H3/t20-,22-/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)=135.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -4.79626  SlogP: 3.6967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154198  Sterimol/B1: 2.93801  Sterimol/B2: 5.75542  Sterimol/B3: 6.56098
  Sterimol/B4: 6.78593  Sterimol/L: 17.2238 
 
 Surface and Volume Properties
  Accessible surface: 666.409  Positive charged surface: 442.383  Negative charged surface: 224.026  Volume: 404.875
  Hydrophobic surface: 572.307  Hydrophilic surface: 94.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.