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


OTAVA-ZINC03953675

 MMsINC code: MMs02582276
Type: Neutral
Formula: C29H28N4O2
SMILES:   O(C(=O)c1c(c(nnc1Nc1ccc(N2CCCC2)cc1)-c1ccccc1)-c1ccccc1)CC
InChI:   InChI=1/C29H28N4O2/c1-2-35-29(34)26-25(21-11-5-3-6-12-21)27(22-13-7-4-8-14-22)31-32-28(26)30-23-15-17-24(18-16-23)33-19-9-10-20-33/h3-8,11-18H,2,9-10,19-20H2,1H3,(H,30,32)

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)=211.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.569 g/mol  logS: -8.06143  SlogP: 6.3311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580506  Sterimol/B1: 2.05077  Sterimol/B2: 2.50995  Sterimol/B3: 5.66401
  Sterimol/B4: 12.2229  Sterimol/L: 19.2439 
 
 Surface and Volume Properties
  Accessible surface: 778.87  Positive charged surface: 504.058  Negative charged surface: 270.813  Volume: 458.125
  Hydrophobic surface: 672.806  Hydrophilic surface: 106.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.