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


ANALYTICONDISCOVERY-ZINC08297048

 MMsINC code: MMs00039690
Type: Neutral
Formula: C26H24N4O3
SMILES:   O=C1Nc2c(cc(cc2)-c2cccc(C)c2C)C(=O)N2C1CC(NC(=O)c1cccnc1)C2
InChI:   InChI=1/C26H24N4O3/c1-15-5-3-7-20(16(15)2)17-8-9-22-21(11-17)26(33)30-14-19(12-23(30)25(32)29-22)28-24(31)18-6-4-10-27-13-18/h3-11,13,19,23H,12,14H2,1-2H3,(H,28,31)(H,29,32)/t19-,23-/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)=148.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.503 g/mol  logS: -6.18311  SlogP: 3.33064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289427  Sterimol/B1: 2.58878  Sterimol/B2: 4.10617  Sterimol/B3: 4.69574
  Sterimol/B4: 6.26537  Sterimol/L: 22.5526 
 
 Surface and Volume Properties
  Accessible surface: 715.499  Positive charged surface: 450.229  Negative charged surface: 263.207  Volume: 416.375
  Hydrophobic surface: 567.729  Hydrophilic surface: 147.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.