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


CHEMBRIDGE-ZINC02701559

 MMsINC code: MMs00713592
Type: Neutral
Formula: C23H21N3O
SMILES:   o1c2ncnc(NC3CCCC3)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H21N3O/c1-3-9-16(10-4-1)19-20-22(26-18-13-7-8-14-18)24-15-25-23(20)27-21(19)17-11-5-2-6-12-17/h1-6,9-12,15,18H,7-8,13-14H2,(H,24,25,26)

Download   format file 
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)=69.5399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -8.38277  SlogP: 5.9113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945438  Sterimol/B1: 2.55301  Sterimol/B2: 3.63335  Sterimol/B3: 3.64815
  Sterimol/B4: 9.95817  Sterimol/L: 16.0423 
 
 Surface and Volume Properties
  Accessible surface: 606.467  Positive charged surface: 412  Negative charged surface: 189.75  Volume: 355.375
  Hydrophobic surface: 519.132  Hydrophilic surface: 87.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.