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


CHEMBRIDGE-ZINC04321447

 MMsINC code: MMs00768344
Type: Neutral
Formula: C28H36N2O2
SMILES:   O(CC(O)CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C28H36N2O2/c1-18(2)22-10-8-20(4)15-27(22)32-17-21(31)16-29-12-13-30-25-11-9-19(3)14-24(25)23-6-5-7-26(29)28(23)30/h8-11,14-15,18,21,26,31H,5-7,12-13,16-17H2,1-4H3/t21-,26-/m0/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)=122.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.608 g/mol  logS: -6.11034  SlogP: 5.87631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493736  Sterimol/B1: 3.76587  Sterimol/B2: 4.62307  Sterimol/B3: 4.63214
  Sterimol/B4: 6.39948  Sterimol/L: 21.2986 
 
 Surface and Volume Properties
  Accessible surface: 774.051  Positive charged surface: 551.681  Negative charged surface: 216.979  Volume: 450
  Hydrophobic surface: 698.114  Hydrophilic surface: 75.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00768345
CHEMBRIDGE-ZINC04321447