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


CHEMDIV-ZINC04731086

 MMsINC code: MMs00945340
Type: Neutral
Formula: C24H27N3O3
SMILES:   O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NC2CCCC(C)C2C)ccc1
InChI:   InChI=1/C24H27N3O3/c1-15-8-6-13-21(16(15)2)25-23(28)22-19-11-4-5-12-20(19)24(29)27(26-22)17-9-7-10-18(14-17)30-3/h4-5,7,9-12,14-16,21H,6,8,13H2,1-3H3,(H,25,28)/t15-,16+,21-/m0/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)=138.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -6.3204  SlogP: 4.0006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138698  Sterimol/B1: 4.05457  Sterimol/B2: 4.83032  Sterimol/B3: 5.47706
  Sterimol/B4: 10.0802  Sterimol/L: 13.3408 
 
 Surface and Volume Properties
  Accessible surface: 677.891  Positive charged surface: 453.19  Negative charged surface: 224.701  Volume: 396
  Hydrophobic surface: 571.411  Hydrophilic surface: 106.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.