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


CHEMSTAR-ZINC04045637

 MMsINC code: MMs01089476
Type: Neutral
Formula: C30H31N3O4
SMILES:   O(CC)c1ccccc1N1CCN(CC1)C(=O)c1cc(nc2c1cccc2)-c1cc(OC)c(OC)cc
1
InChI:   InChI=1/C30H31N3O4/c1-4-37-27-12-8-7-11-26(27)32-15-17-33(18-16-32)30(34)23-20-25(31-24-10-6-5-9-22(23)24)21-13-14-28(35-2)29(19-21)36-3/h5-14,19-20H,4,15-18H2,1-3H3

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)=225.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.595 g/mol  logS: -6.75768  SlogP: 5.2801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781869  Sterimol/B1: 3.40807  Sterimol/B2: 3.96947  Sterimol/B3: 4.82047
  Sterimol/B4: 12.1825  Sterimol/L: 19.2318 
 
 Surface and Volume Properties
  Accessible surface: 838.717  Positive charged surface: 591.17  Negative charged surface: 238.841  Volume: 485
  Hydrophobic surface: 741.779  Hydrophilic surface: 96.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.