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


IBS-ZINC02130994

 MMsINC code: MMs01792894
Type: Neutral
Formula: C21H28N2O2
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNCc2cccnc2)C1=O
InChI:   InChI=1/C21H28N2O2/c1-14-5-3-7-21(2)10-19-16(9-18(14)21)17(20(24)25-19)13-23-12-15-6-4-8-22-11-15/h4,6,8,11,16-19,23H,1,3,5,7,9-10,12-13H2,2H3/t16-,17-,18-,19-,21+/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)=92.1235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.66484  SlogP: 3.7518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106702  Sterimol/B1: 3.62534  Sterimol/B2: 3.75959  Sterimol/B3: 4.2838
  Sterimol/B4: 5.6019  Sterimol/L: 16.5425 
 
 Surface and Volume Properties
  Accessible surface: 590.303  Positive charged surface: 416.13  Negative charged surface: 174.173  Volume: 344.625
  Hydrophobic surface: 458.36  Hydrophilic surface: 131.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01792895
IBS-ZINC02130994