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


CHEMBLOCK-ZINC04708429

 MMsINC code: MMs00571483
Type: Neutral
Formula: C28H29N3O
SMILES:   O(CCCC)c1ccc(cc1C1n2nc(cc2-c2c(N1)cccc2)C)-c1ccc(cc1)C
InChI:   InChI=1/C28H29N3O/c1-4-5-16-32-27-15-14-22(21-12-10-19(2)11-13-21)18-24(27)28-29-25-9-7-6-8-23(25)26-17-20(3)30-31(26)28/h6-15,17-18,28-29H,4-5,16H2,1-3H3/t28-/m0/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)=142.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -8.01231  SlogP: 7.08074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861263  Sterimol/B1: 3.72324  Sterimol/B2: 4.03397  Sterimol/B3: 4.88589
  Sterimol/B4: 8.04704  Sterimol/L: 18.6328 
 
 Surface and Volume Properties
  Accessible surface: 724.239  Positive charged surface: 456.422  Negative charged surface: 256.746  Volume: 436.125
  Hydrophobic surface: 664.648  Hydrophilic surface: 59.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.