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


AURORAFEINCHEMIE-ZINC02376872

 MMsINC code: MMs00452769
Type: Neutral
Formula: C21H26N4O
SMILES:   O(C)c1cc2[nH]c3c(ncnc3N3CC4(CC(CC3C4)(C)C)C)c2cc1
InChI:   InChI=1/C21H26N4O/c1-20(2)8-13-9-21(3,10-20)11-25(13)19-18-17(22-12-23-19)15-6-5-14(26-4)7-16(15)24-18/h5-7,12-13,24H,8-11H2,1-4H3/t13-,21-/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)=127.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -5.09547  SlogP: 4.5247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115857  Sterimol/B1: 2.13708  Sterimol/B2: 4.32775  Sterimol/B3: 5.12181
  Sterimol/B4: 6.76749  Sterimol/L: 16.9191 
 
 Surface and Volume Properties
  Accessible surface: 587.42  Positive charged surface: 434.003  Negative charged surface: 147.209  Volume: 351.375
  Hydrophobic surface: 459.986  Hydrophilic surface: 127.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.