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


PUBCHEM-ZINC06482540

 MMsINC code: MMs03758912
Type: Neutral
Formula: C26H33N3O
SMILES:   OC1CC2=CCC3C(CCC4(Nc5n(ncc5CC34)-c3ccccc3)C)C2(CC1)C
InChI:   InChI=1/C26H33N3O/c1-25-12-10-20(30)15-18(25)8-9-21-22(25)11-13-26(2)23(21)14-17-16-27-29(24(17)28-26)19-6-4-3-5-7-19/h3-8,16,20-23,28,30H,9-15H2,1-2H3/t20-,21+,22-,23+,25-,26-/m0/s1

Download   format file 
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)=210.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -4.92894  SlogP: 5.12257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815022  Sterimol/B1: 2.4761  Sterimol/B2: 3.81017  Sterimol/B3: 4.41157
  Sterimol/B4: 6.91764  Sterimol/L: 19.2625 
 
 Surface and Volume Properties
  Accessible surface: 640.171  Positive charged surface: 436.342  Negative charged surface: 203.829  Volume: 405.125
  Hydrophobic surface: 523.286  Hydrophilic surface: 116.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.