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


IBS-ZINC06662300

 MMsINC code: MMs01962651
Type: Neutral
Formula: C23H26N4O3
SMILES:   o1cccc1Cn1c2N=CN(CCc3cc(OC)c(OC)cc3)C(=N)c2c(C)c1C
InChI:   InChI=1/C23H26N4O3/c1-15-16(2)27(13-18-6-5-11-30-18)23-21(15)22(24)26(14-25-23)10-9-17-7-8-19(28-3)20(12-17)29-4/h5-8,11-12,14,24H,9-10,13H2,1-4H3/b24-22+

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)=98.1434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -4.75445  SlogP: 4.57328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418734  Sterimol/B1: 1.969  Sterimol/B2: 3.58508  Sterimol/B3: 3.82043
  Sterimol/B4: 9.2287  Sterimol/L: 20.7294 
 
 Surface and Volume Properties
  Accessible surface: 712.87  Positive charged surface: 491.929  Negative charged surface: 220.941  Volume: 400.875
  Hydrophobic surface: 606.418  Hydrophilic surface: 106.452
 
 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.