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


CHEMDIV-ZINC03614384

 MMsINC code: MMs00911263
Type: Neutral
Formula: C31H30N2O3
SMILES:   O1c2cc(ccc2OC1)C(N(Cc1ccccc1)c1ccccc1)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C31H30N2O3/c1-22(2)24-13-16-26(17-14-24)32-31(34)30(25-15-18-28-29(19-25)36-21-35-28)33(27-11-7-4-8-12-27)20-23-9-5-3-6-10-23/h3-19,22,30H,20-21H2,1-2H3,(H,32,34)/t30-/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)=208.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.592 g/mol  logS: -8.30398  SlogP: 7.2872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169548  Sterimol/B1: 3.75568  Sterimol/B2: 6.66906  Sterimol/B3: 8.04101
  Sterimol/B4: 8.47058  Sterimol/L: 17.2487 
 
 Surface and Volume Properties
  Accessible surface: 786.159  Positive charged surface: 487.641  Negative charged surface: 298.518  Volume: 478.125
  Hydrophobic surface: 668.068  Hydrophilic surface: 118.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.