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


CHEMBRIDGE-ZINC01067704

 MMsINC code: MMs00657407
Type: Neutral
Formula: C24H24N4O5
SMILES:   O=C1N(C(=O)CC1N1CCC(N2c3c(NC2=O)cccc3)CC1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C24H24N4O5/c1-33-23(31)15-6-8-16(9-7-15)28-21(29)14-20(22(28)30)26-12-10-17(11-13-26)27-19-5-3-2-4-18(19)25-24(27)32/h2-9,17,20H,10-14H2,1H3,(H,25,32)/t20-/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)=104.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.479 g/mol  logS: -4.64107  SlogP: 2.6216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573235  Sterimol/B1: 2.55101  Sterimol/B2: 3.17505  Sterimol/B3: 4.09176
  Sterimol/B4: 9.6064  Sterimol/L: 19.9273 
 
 Surface and Volume Properties
  Accessible surface: 714.224  Positive charged surface: 464.494  Negative charged surface: 249.731  Volume: 408.875
  Hydrophobic surface: 544.477  Hydrophilic surface: 169.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.