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


ASINEX-ZINC04832680

 MMsINC code: MMs00375686
Type: Neutral
Formula: C26H21NO3
SMILES:   O=C1N(c2ccccc2C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)CO
InChI:   InChI=1/C26H21NO3/c1-15-8-2-7-13-20(15)27-24(29)22-21-16-9-3-5-11-18(16)26(14-28,23(22)25(27)30)19-12-6-4-10-17(19)21/h2-13,21-23,28H,14H2,1H3/t21-,22-,23+,26+/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)=135.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.458 g/mol  logS: -5.01524  SlogP: 3.53812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231257  Sterimol/B1: 2.09349  Sterimol/B2: 4.6836  Sterimol/B3: 4.78042
  Sterimol/B4: 8.53861  Sterimol/L: 15.7398 
 
 Surface and Volume Properties
  Accessible surface: 587.856  Positive charged surface: 341.631  Negative charged surface: 246.225  Volume: 373.5
  Hydrophobic surface: 508.47  Hydrophilic surface: 79.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.