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


ASINEX-ZINC00804019

 MMsINC code: MMs00171640
Type: Neutral
Formula: C24H21N3O2
SMILES:   O(CC)c1ccccc1C1C(C2N(c3c(C=C2)cccc3)C1C(=O)C)(C#N)C#N
InChI:   InChI=1/C24H21N3O2/c1-3-29-20-11-7-5-9-18(20)22-23(16(2)28)27-19-10-6-4-8-17(19)12-13-21(27)24(22,14-25)15-26/h4-13,21-23H,3H2,1-2H3/t21-,22+,23+/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)=168.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -4.89536  SlogP: 4.07567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220671  Sterimol/B1: 2.91742  Sterimol/B2: 4.32969  Sterimol/B3: 6.48297
  Sterimol/B4: 7.66827  Sterimol/L: 15.5838 
 
 Surface and Volume Properties
  Accessible surface: 611.482  Positive charged surface: 326.307  Negative charged surface: 285.176  Volume: 371.125
  Hydrophobic surface: 450.433  Hydrophilic surface: 161.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.