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


CHEMDIV-ZINC02974779

 MMsINC code: MMs00900259
Type: Neutral
Formula: C27H28N4
SMILES:   n1cnc2n(cc(c2c1NCCC=1CCCCC=1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C27H28N4/c1-20-12-14-23(15-13-20)31-18-24(22-10-6-3-7-11-22)25-26(29-19-30-27(25)31)28-17-16-21-8-4-2-5-9-21/h3,6-8,10-15,18-19H,2,4-5,9,16-17H2,1H3,(H,28,29,30)

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)=98.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.549 g/mol  logS: -8.50794  SlogP: 6.69832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414557  Sterimol/B1: 3.40457  Sterimol/B2: 3.63485  Sterimol/B3: 3.72309
  Sterimol/B4: 8.7285  Sterimol/L: 20.8836 
 
 Surface and Volume Properties
  Accessible surface: 732.572  Positive charged surface: 491.034  Negative charged surface: 236.362  Volume: 426.375
  Hydrophobic surface: 649.813  Hydrophilic surface: 82.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.