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


CHEMDIV-ZINC02714945

 MMsINC code: MMs00885435
Type: Neutral
Formula: C26H28N4
SMILES:   n1cnc2n(cc(c2c1N1CC(CC(C1)C)C)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C26H28N4/c1-18-8-7-11-22(13-18)30-16-23(21-9-5-4-6-10-21)24-25(27-17-28-26(24)30)29-14-19(2)12-20(3)15-29/h4-11,13,16-17,19-20H,12,14-15H2,1-3H3/t19-,20-/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)=144.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.538 g/mol  logS: -7.82923  SlogP: 5.87822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111083  Sterimol/B1: 3.29493  Sterimol/B2: 4.61615  Sterimol/B3: 5.59298
  Sterimol/B4: 7.10176  Sterimol/L: 16.7391 
 
 Surface and Volume Properties
  Accessible surface: 648.773  Positive charged surface: 453.836  Negative charged surface: 192.336  Volume: 409.25
  Hydrophobic surface: 559.592  Hydrophilic surface: 89.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.