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


CHEMDIV-ZINC04553713

 MMsINC code: MMs00936974
Type: Neutral
Formula: C28H22N2O2
SMILES:   OC1(c2c(N(Cc3c4c(ccc3)cccc4)C1=O)cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C28H22N2O2/c1-18-26(22-13-4-6-15-24(22)29-18)28(32)23-14-5-7-16-25(23)30(27(28)31)17-20-11-8-10-19-9-2-3-12-21(19)20/h2-16,29,32H,17H2,1H3/t28-/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)=131.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.496 g/mol  logS: -7.41781  SlogP: 5.99012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194362  Sterimol/B1: 2.0538  Sterimol/B2: 3.89138  Sterimol/B3: 6.2534
  Sterimol/B4: 8.54733  Sterimol/L: 16.9225 
 
 Surface and Volume Properties
  Accessible surface: 658.374  Positive charged surface: 364.921  Negative charged surface: 280.091  Volume: 406.125
  Hydrophobic surface: 581.145  Hydrophilic surface: 77.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.