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


PUBCHEM-ZINC01088592

 MMsINC code: MMs02767309
Type: Neutral
Formula: C26H26N4
SMILES:   [nH]1c2c(nc1C(C(C)c1[nH]c3c(n1)cccc3)Cc1cc(cc(c1)C)C)cccc2
InChI:   InChI=1/C26H26N4/c1-16-12-17(2)14-19(13-16)15-20(26-29-23-10-6-7-11-24(23)30-26)18(3)25-27-21-8-4-5-9-22(21)28-25/h4-14,18,20H,15H2,1-3H3,(H,27,28)(H,29,30)/t18-,20-/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)=88.4706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.522 g/mol  logS: -6.60586  SlogP: 6.18601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155889  Sterimol/B1: 2.26929  Sterimol/B2: 2.36938  Sterimol/B3: 6.01169
  Sterimol/B4: 10.2203  Sterimol/L: 15.8925 
 
 Surface and Volume Properties
  Accessible surface: 677.989  Positive charged surface: 409.405  Negative charged surface: 268.584  Volume: 402.375
  Hydrophobic surface: 612.323  Hydrophilic surface: 65.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.