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


PUBCHEM-ZINC04518009

 MMsINC code: MMs03127486
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(C)c1ccc(cc1)-c1nn(C)c(c1)C(=O)NC(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C26H25N3O2/c1-29-25(18-24(28-29)21-13-15-22(31-2)16-14-21)26(30)27-23(20-11-7-4-8-12-20)17-19-9-5-3-6-10-19/h3-16,18,23H,17H2,1-2H3,(H,27,30)/t23-/m1/s1

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)=88.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.05681  SlogP: 5.26417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187571  Sterimol/B1: 2.12084  Sterimol/B2: 5.35738  Sterimol/B3: 8.2085
  Sterimol/B4: 8.46503  Sterimol/L: 17.7092 
 
 Surface and Volume Properties
  Accessible surface: 728.261  Positive charged surface: 459.243  Negative charged surface: 269.018  Volume: 415
  Hydrophobic surface: 674.328  Hydrophilic surface: 53.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.