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


COMGENEX-ZINC00747582

 MMsINC code: MMs01127306
Type: Neutral
Formula: C24H30N4O3
SMILES:   O(C)c1cc(NC(=O)Nc2cc(C(=O)N3CCCCC3)c(N3CCCC3)cc2)ccc1
InChI:   InChI=1/C24H30N4O3/c1-31-20-9-7-8-18(16-20)25-24(30)26-19-10-11-22(27-12-5-6-13-27)21(17-19)23(29)28-14-3-2-4-15-28/h7-11,16-17H,2-6,12-15H2,1H3,(H2,25,26,30)

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)=163.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.57651  SlogP: 4.5655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748972  Sterimol/B1: 2.7097  Sterimol/B2: 5.04326  Sterimol/B3: 5.11847
  Sterimol/B4: 7.56066  Sterimol/L: 18.2198 
 
 Surface and Volume Properties
  Accessible surface: 718.706  Positive charged surface: 540.104  Negative charged surface: 178.601  Volume: 414.5
  Hydrophobic surface: 607.007  Hydrophilic surface: 111.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.