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


CHEMBRIDGE-ZINC04997199

 MMsINC code: MMs00824313
Type: Neutral
Formula: C28H29N3O
SMILES:   O=C1\C(=C/c2ccc(\N=C\c3cnc(nc3)-c3ccccc3)cc2)\C(CCC1C(C)C)C
InChI:   InChI=1/C28H29N3O/c1-19(2)25-14-9-20(3)26(27(25)32)15-21-10-12-24(13-11-21)29-16-22-17-30-28(31-18-22)23-7-5-4-6-8-23/h4-8,10-13,15-20,25H,9,14H2,1-3H3/b26-15-,29-16+/t20-,25+/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)=139.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -8.09556  SlogP: 6.5488  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0285036  Sterimol/B1: 2.21033  Sterimol/B2: 2.48616  Sterimol/B3: 4.98432
  Sterimol/B4: 8.95329  Sterimol/L: 22.5816 
 
 Surface and Volume Properties
  Accessible surface: 755.673  Positive charged surface: 513.237  Negative charged surface: 237.637  Volume: 436
  Hydrophobic surface: 654.584  Hydrophilic surface: 101.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.