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


AURORAFEINCHEMIE-ZINC03999113

 MMsINC code: MMs00459970
Type: Neutral
Formula: C25H34N2O2
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CN2CCCCC2c2cccnc2)C1=O
InChI:   InChI=1/C25H34N2O2/c1-17-7-5-10-25(2)14-23-19(13-21(17)25)20(24(28)29-23)16-27-12-4-3-9-22(27)18-8-6-11-26-15-18/h6,8,11,15,19-23H,1,3-5,7,9-10,12-14,16H2,2H3/t19-,20-,21+,22-,23-,25-/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)=113.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -4.54994  SlogP: 5.0183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750881  Sterimol/B1: 2.51324  Sterimol/B2: 5.13994  Sterimol/B3: 5.80786
  Sterimol/B4: 6.16264  Sterimol/L: 16.1371 
 
 Surface and Volume Properties
  Accessible surface: 634.422  Positive charged surface: 467.005  Negative charged surface: 167.417  Volume: 402.625
  Hydrophobic surface: 538.969  Hydrophilic surface: 95.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs00459971
AURORAFEINCHEMIE-ZINC03999113