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


COMGENEX-ZINC04422902

 MMsINC code: MMs01138773
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(CC)c1ccc(cc1)-c1c2c(cncc2)c(cc1)CNC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C26H25N3O2/c1-3-31-22-11-6-19(7-12-22)23-13-8-20(25-17-27-15-14-24(23)25)16-28-26(30)29-21-9-4-18(2)5-10-21/h4-15,17H,3,16H2,1-2H3,(H2,28,29,30)

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)=99.7926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -7.09372  SlogP: 6.19702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457499  Sterimol/B1: 2.98344  Sterimol/B2: 3.9503  Sterimol/B3: 5.05976
  Sterimol/B4: 5.75759  Sterimol/L: 24.0993 
 
 Surface and Volume Properties
  Accessible surface: 740.724  Positive charged surface: 476.336  Negative charged surface: 252.276  Volume: 412
  Hydrophobic surface: 628.85  Hydrophilic surface: 111.874
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.