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


COMGENEX-ZINC04527587

 MMsINC code: MMs01145518
Type: Neutral
Formula: C24H27N3O3
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NC1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C24H27N3O3/c1-29-20-13-11-19(12-14-20)27-23(24(28)25-18-8-4-3-5-9-18)16-22(26-27)17-7-6-10-21(15-17)30-2/h6-7,10-16,18H,3-5,8-9H2,1-2H3,(H,25,28)

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)=93.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.80492  SlogP: 4.619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444573  Sterimol/B1: 2.45072  Sterimol/B2: 3.43331  Sterimol/B3: 3.86129
  Sterimol/B4: 13.0715  Sterimol/L: 19.1315 
 
 Surface and Volume Properties
  Accessible surface: 727  Positive charged surface: 515.106  Negative charged surface: 211.894  Volume: 402.25
  Hydrophobic surface: 666.01  Hydrophilic surface: 60.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.