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


IBS-ZINC02430843

 MMsINC code: MMs01861701
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(CC(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CCCC)c1ccccc1
InChI:   InChI=1/C23H24N4O2/c1-3-4-12-27-23-19(14-17-11-10-16(2)13-20(17)24-23)22(26-27)25-21(28)15-29-18-8-6-5-7-9-18/h5-11,13-14H,3-4,12,15H2,1-2H3,(H,25,26,28)

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)=96.5597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -7.2634  SlogP: 4.97692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193621  Sterimol/B1: 2.11496  Sterimol/B2: 2.44243  Sterimol/B3: 4.34768
  Sterimol/B4: 11.9498  Sterimol/L: 20.4062 
 
 Surface and Volume Properties
  Accessible surface: 717.898  Positive charged surface: 459.636  Negative charged surface: 248.086  Volume: 383.5
  Hydrophobic surface: 610.491  Hydrophilic surface: 107.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.