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


CHEMBRIDGE-ZINC05018459

 MMsINC code: MMs00827508
Type: Neutral
Formula: C23H21N3O2
SMILES:   O=C1NC(C(C(=O)Nc2ccc(cc2)C)=C(N1)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H21N3O2/c1-14-10-12-17(13-11-14)25-22(27)20-15(2)24-23(28)26-21(20)19-9-5-7-16-6-3-4-8-18(16)19/h3-13,21H,1-2H3,(H,25,27)(H2,24,26,28)/t21-/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)=78.7312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -6.45762  SlogP: 4.51032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14273  Sterimol/B1: 3.44921  Sterimol/B2: 4.50391  Sterimol/B3: 4.75465
  Sterimol/B4: 6.76079  Sterimol/L: 15.5303 
 
 Surface and Volume Properties
  Accessible surface: 576.737  Positive charged surface: 343.508  Negative charged surface: 227.979  Volume: 358
  Hydrophobic surface: 461.884  Hydrophilic surface: 114.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.