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


CHEMSTAR-ZINC04045147

 MMsINC code: MMs01089335
Type: Neutral
Formula: C36H45N3O3
SMILES:   O(C)c1ccc(cc1)C(=C(CC)c1c2c(n(c1)CCCCN1CCN(CC1)CCO)cccc2)c1c
cc(OC)cc1
InChI:   InChI=1/C36H45N3O3/c1-4-32(36(28-11-15-30(41-2)16-12-28)29-13-17-31(42-3)18-14-29)34-27-39(35-10-6-5-9-33(34)35)20-8-7-19-37-21-23-38(24-22-37)25-26-40/h5-6,9-18,27,40H,4,7-8,19-26H2,1-3H3

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)=175.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.774 g/mol  logS: -6.99901  SlogP: 6.50139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565107  Sterimol/B1: 1.99621  Sterimol/B2: 4.83165  Sterimol/B3: 7.63551
  Sterimol/B4: 7.86826  Sterimol/L: 25.8584 
 
 Surface and Volume Properties
  Accessible surface: 933.682  Positive charged surface: 714.407  Negative charged surface: 217.128  Volume: 593.75
  Hydrophobic surface: 835.141  Hydrophilic surface: 98.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01089336
CHEMSTAR-ZINC04045147