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


COMGENEX-ZINC06677476

 MMsINC code: MMs01179925
Type: Neutral
Formula: C27H23N3O2
SMILES:   o1c2c(cc1C(=O)N(Cc1ccccc1-c1ccccc1)Cc1[nH]cnc1C)cccc2
InChI:   InChI=1/C27H23N3O2/c1-19-24(29-18-28-19)17-30(27(31)26-15-21-11-6-8-14-25(21)32-26)16-22-12-5-7-13-23(22)20-9-3-2-4-10-20/h2-15,18H,16-17H2,1H3,(H,28,29)

Download   format file 
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)=103.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -8.05598  SlogP: 6.50672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36068  Sterimol/B1: 3.72377  Sterimol/B2: 4.43291  Sterimol/B3: 6.43506
  Sterimol/B4: 10.1785  Sterimol/L: 14.2704 
 
 Surface and Volume Properties
  Accessible surface: 675.248  Positive charged surface: 408.799  Negative charged surface: 258.993  Volume: 416.125
  Hydrophobic surface: 613.123  Hydrophilic surface: 62.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.