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


CHEMBRIDGE-ZINC03881827

 MMsINC code: MMs00756532
Type: Neutral
Formula: C29H26N2O
SMILES:   Oc1cc2c([nH]cc2CCNC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C29H26N2O/c32-26-16-17-28-27(20-26)22(21-30-28)18-19-31-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-17,20-21,30-32H,18-19H2

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)=138.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.54 g/mol  logS: -6.4185  SlogP: 6.30917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227394  Sterimol/B1: 2.42931  Sterimol/B2: 3.37815  Sterimol/B3: 7.10696
  Sterimol/B4: 9.5771  Sterimol/L: 16.4297 
 
 Surface and Volume Properties
  Accessible surface: 703.966  Positive charged surface: 415.008  Negative charged surface: 284.422  Volume: 427.25
  Hydrophobic surface: 600.291  Hydrophilic surface: 103.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.