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


COMGENEX-ZINC04630862

 MMsINC code: MMs01152926
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(NC(C)C)c1cc(NC(=O)c2ccc(cc2)CCCCC)ccc1N1CCCC1
InChI:   InChI=1/C26H35N3O2/c1-4-5-6-9-20-10-12-21(13-11-20)25(30)28-22-14-15-24(29-16-7-8-17-29)23(18-22)26(31)27-19(2)3/h10-15,18-19H,4-9,16-17H2,1-3H3,(H,27,31)(H,28,30)

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)=150.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -7.17001  SlogP: 5.40997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362603  Sterimol/B1: 2.62324  Sterimol/B2: 4.97957  Sterimol/B3: 5.45772
  Sterimol/B4: 6.8857  Sterimol/L: 22.3075 
 
 Surface and Volume Properties
  Accessible surface: 794.862  Positive charged surface: 569.61  Negative charged surface: 225.252  Volume: 441.375
  Hydrophobic surface: 658.936  Hydrophilic surface: 135.926
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.