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


COMGENEX-ZINC04716821

 MMsINC code: MMs01154549
Type: Neutral
Formula: C24H28N4O3
SMILES:   O1CCN(CC1)CCCNC(=O)c1n(nc(c1)-c1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C24H28N4O3/c1-30-21-10-8-19(9-11-21)22-18-23(28(26-22)20-6-3-2-4-7-20)24(29)25-12-5-13-27-14-16-31-17-15-27/h2-4,6-11,18H,5,12-17H2,1H3,(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)=107.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.67454  SlogP: 3  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271778  Sterimol/B1: 2.20319  Sterimol/B2: 3.17929  Sterimol/B3: 3.56687
  Sterimol/B4: 14.2603  Sterimol/L: 19.4274 
 
 Surface and Volume Properties
  Accessible surface: 758.888  Positive charged surface: 546.752  Negative charged surface: 212.136  Volume: 416.125
  Hydrophobic surface: 685.43  Hydrophilic surface: 73.458
 
 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


MMs01154550
COMGENEX-ZINC04716821