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


NCID-ZINC01629565

 MMsINC code: MMs02275082
Type: Neutral
Formula: C27H22N2O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1C(CC3c2ccccc2)C(=O)N(C1=O)c1ccccc1
InChI:   InChI=1/C27H22N2O3/c1-32-18-12-13-22-20(14-18)23-19(16-8-4-2-5-9-16)15-21-24(25(23)28-22)27(31)29(26(21)30)17-10-6-3-7-11-17/h2-14,19,21,24,28H,15H2,1H3/t19-,21+,24+/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)=116.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.484 g/mol  logS: -5.99884  SlogP: 4.9853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153874  Sterimol/B1: 2.29028  Sterimol/B2: 3.02482  Sterimol/B3: 5.83932
  Sterimol/B4: 8.86253  Sterimol/L: 16.1231 
 
 Surface and Volume Properties
  Accessible surface: 664.895  Positive charged surface: 408.094  Negative charged surface: 253.531  Volume: 399.125
  Hydrophobic surface: 586.37  Hydrophilic surface: 78.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.