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


CHEMDIV-ZINC02714274

 MMsINC code: MMs00885329
Type: Neutral
Formula: C26H28N4
SMILES:   n1cnc2n(cc(c2c1NC1CCCCCC1)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C26H28N4/c1-19-10-9-15-22(16-19)30-17-23(20-11-5-4-6-12-20)24-25(27-18-28-26(24)30)29-21-13-7-2-3-8-14-21/h4-6,9-12,15-18,21H,2-3,7-8,13-14H2,1H3,(H,27,28,29)

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)=108.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.538 g/mol  logS: -8.52695  SlogP: 6.53062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642382  Sterimol/B1: 2.43989  Sterimol/B2: 5.08997  Sterimol/B3: 5.40582
  Sterimol/B4: 7.12981  Sterimol/L: 18.5402 
 
 Surface and Volume Properties
  Accessible surface: 684.798  Positive charged surface: 455.597  Negative charged surface: 224.644  Volume: 406
  Hydrophobic surface: 630.307  Hydrophilic surface: 54.491
 
 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.