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


COMGENEX-ZINC04631013

 MMsINC code: MMs01153032
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(NCc1ccccc1)c1cc(NC(=O)CCCCCC)ccc1N1CCCC1
InChI:   InChI=1/C25H33N3O2/c1-2-3-4-8-13-24(29)27-21-14-15-23(28-16-9-10-17-28)22(18-21)25(30)26-19-20-11-6-5-7-12-20/h5-7,11-12,14-15,18H,2-4,8-10,13,16-17,19H2,1H3,(H,26,30)(H,27,29)

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)=136.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -6.2508  SlogP: 5.3921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482226  Sterimol/B1: 2.90886  Sterimol/B2: 4.58823  Sterimol/B3: 4.70259
  Sterimol/B4: 8.46665  Sterimol/L: 20.404 
 
 Surface and Volume Properties
  Accessible surface: 777.486  Positive charged surface: 566.474  Negative charged surface: 211.012  Volume: 426.625
  Hydrophobic surface: 666.539  Hydrophilic surface: 110.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.