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


PUBCHEM-ZINC02897888

MMsINC code: MMs02955986

Type: Neutral
Formula: C32H27NO
SMILES:   O1c2c(-c3c(n(Cc4ccccc4)c(-c4ccccc4)c3CC)C1c1ccccc1)cccc2
InChI:   InChI=1/C32H27NO/c1-2-26-29-27-20-12-13-21-28(27)34-32(25-18-10-5-11-19-25)31(29)33(22-23-14-6-3-7-15-23)30(26)24-16-8-4-9-17-24/h3-21,32H,2,22H2,1H3/t32-/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)=149.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.574 g/mol  logS: -9.08086  SlogP: 8.27647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311827  Sterimol/B1: 2.56501  Sterimol/B2: 4.7186  Sterimol/B3: 5.73869
  Sterimol/B4: 9.82192  Sterimol/L: 14.7226 
 
 Surface and Volume Properties
  Accessible surface: 701.213  Positive charged surface: 393.635  Negative charged surface: 307.578  Volume: 454.75
  Hydrophobic surface: 657.84  Hydrophilic surface: 43.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.