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


CHEMDIV-ZINC02974901

 MMsINC code: MMs00900299
Type: Neutral
Formula: C26H28N4O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3N2CC(CCC2)C)-c2ccccc2)cc1
InChI:   InChI=1/C26H28N4O/c1-3-31-22-13-11-21(12-14-22)30-17-23(20-9-5-4-6-10-20)24-25(27-18-28-26(24)30)29-15-7-8-19(2)16-29/h4-6,9-14,17-19H,3,7-8,15-16H2,1-2H3/t19-/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)=139.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -7.53113  SlogP: 5.7225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667396  Sterimol/B1: 4.15733  Sterimol/B2: 4.37373  Sterimol/B3: 5.0294
  Sterimol/B4: 6.27003  Sterimol/L: 19.5046 
 
 Surface and Volume Properties
  Accessible surface: 701.993  Positive charged surface: 491.093  Negative charged surface: 207.614  Volume: 420.25
  Hydrophobic surface: 588.433  Hydrophilic surface: 113.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.