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


CHEMBRIDGE-ZINC04082979

 MMsINC code: MMs00761362
Type: Neutral
Formula: C26H29N3O
SMILES:   O=C1N2c3c(cc(cc3C(CC2(C)C)C)CC)C12NCCc1c2[nH]c2c1cccc2
InChI:   InChI=1/C26H29N3O/c1-5-16-12-19-15(2)14-25(3,4)29-22(19)20(13-16)26(24(29)30)23-18(10-11-27-26)17-8-6-7-9-21(17)28-23/h6-9,12-13,15,27-28H,5,10-11,14H2,1-4H3/t15-,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)=114.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.538 g/mol  logS: -6.30933  SlogP: 5.06344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233443  Sterimol/B1: 2.54833  Sterimol/B2: 4.78636  Sterimol/B3: 5.15625
  Sterimol/B4: 10.5901  Sterimol/L: 16.0182 
 
 Surface and Volume Properties
  Accessible surface: 658.987  Positive charged surface: 443.5  Negative charged surface: 209.627  Volume: 400.875
  Hydrophobic surface: 539.517  Hydrophilic surface: 119.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00761363
CHEMBRIDGE-ZINC04082979