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


COMGENEX-ZINC00750177

 MMsINC code: MMs01127670
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C(NC1CC1)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C25H31N3O2/c1-25(2,3)15-23(29)26-20-10-11-22(21(14-20)24(30)27-19-8-9-19)28-13-12-17-6-4-5-7-18(17)16-28/h4-7,10-11,14,19H,8-9,12-13,15-16H2,1-3H3,(H,26,29)(H,27,30)

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)=178.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.91945  SlogP: 4.78257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079222  Sterimol/B1: 4.06207  Sterimol/B2: 4.53019  Sterimol/B3: 5.85901
  Sterimol/B4: 6.49021  Sterimol/L: 19.5287 
 
 Surface and Volume Properties
  Accessible surface: 723.296  Positive charged surface: 484.644  Negative charged surface: 238.652  Volume: 415.25
  Hydrophobic surface: 567.108  Hydrophilic surface: 156.188
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.