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


ASINEX-ZINC00854657

 MMsINC code: MMs00194499
Type: Neutral
Formula: C28H25NO2
SMILES:   O=C1N(c2ccc(cc2C)C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)CC
InChI:   InChI=1/C28H25NO2/c1-4-28-20-11-7-5-9-18(20)23(19-10-6-8-12-21(19)28)24-25(28)27(31)29(26(24)30)22-14-13-16(2)15-17(22)3/h5-15,23-25H,4H2,1-3H3/t23-,24-,25-,28+/m1/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)=189.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.513 g/mol  logS: -6.84758  SlogP: 5.26424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184951  Sterimol/B1: 2.54071  Sterimol/B2: 3.09402  Sterimol/B3: 7.46269
  Sterimol/B4: 7.93534  Sterimol/L: 15.7891 
 
 Surface and Volume Properties
  Accessible surface: 649.668  Positive charged surface: 360.692  Negative charged surface: 288.977  Volume: 404
  Hydrophobic surface: 578.222  Hydrophilic surface: 71.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.