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


COMGENEX-ZINC04369563

 MMsINC code: MMs01132917
Type: Neutral
Formula: C24H27N5O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)Nc2cc(ccc2)CC)ccc1N(C)C
InChI:   InChI=1/C24H27N5O2/c1-4-17-7-5-9-19(13-17)27-24(31)28-20-10-11-22(29(2)3)21(14-20)23(30)26-16-18-8-6-12-25-15-18/h5-15H,4,16H2,1-3H3,(H,26,30)(H2,27,28,31)

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)=149.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -4.82449  SlogP: 4.55037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496408  Sterimol/B1: 3.38503  Sterimol/B2: 4.23378  Sterimol/B3: 4.50044
  Sterimol/B4: 9.28746  Sterimol/L: 18.9688 
 
 Surface and Volume Properties
  Accessible surface: 728.073  Positive charged surface: 532.42  Negative charged surface: 195.653  Volume: 414.375
  Hydrophobic surface: 596.527  Hydrophilic surface: 131.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.