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


ASINEX-ZINC00866618

 MMsINC code: MMs00199866
Type: Neutral
Formula: C27H23NO2
SMILES:   O=C1N(CCc2ccccc2)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C
InChI:   InChI=1/C27H23NO2/c1-27-20-13-7-5-11-18(20)22(19-12-6-8-14-21(19)27)23-24(27)26(30)28(25(23)29)16-15-17-9-3-2-4-10-17/h2-14,22-24H,15-16H2,1H3/t22-,23-,24-,27+/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)=139.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -5.70348  SlogP: 4.29537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151034  Sterimol/B1: 1.97824  Sterimol/B2: 5.14115  Sterimol/B3: 6.22086
  Sterimol/B4: 7.05247  Sterimol/L: 16.6728 
 
 Surface and Volume Properties
  Accessible surface: 644.39  Positive charged surface: 362.212  Negative charged surface: 282.178  Volume: 384.375
  Hydrophobic surface: 570.472  Hydrophilic surface: 73.918
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.