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


COMGENEX-ZINC04406289

 MMsINC code: MMs01136437
Type: Neutral
Formula: C24H28N4O3
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCCN1CCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C24H28N4O3/c1-30-20-10-8-19(9-11-20)28-23(24(29)25-12-15-27-13-3-4-14-27)17-22(26-28)18-6-5-7-21(16-18)31-2/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,25,29)

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)=105.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.78405  SlogP: 3.3821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246993  Sterimol/B1: 2.54055  Sterimol/B2: 2.81604  Sterimol/B3: 3.6022
  Sterimol/B4: 14.0753  Sterimol/L: 20.3407 
 
 Surface and Volume Properties
  Accessible surface: 763.713  Positive charged surface: 555.401  Negative charged surface: 208.312  Volume: 415.375
  Hydrophobic surface: 688.573  Hydrophilic surface: 75.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01136438
COMGENEX-ZINC04406289