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


CHEMDIV-ZINC04178806

 MMsINC code: MMs00931035
Type: Neutral
Formula: C26H39N3O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(N1CCN(CC1)CCO)c1ncccc1)C(C)(C)C
InChI:   InChI=1/C26H39N3O2/c1-25(2,3)20-17-19(18-21(24(20)31)26(4,5)6)23(22-9-7-8-10-27-22)29-13-11-28(12-14-29)15-16-30/h7-10,17-18,23,30-31H,11-16H2,1-6H3/t23-/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)=184.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.617 g/mol  logS: -4.81351  SlogP: 4.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330182  Sterimol/B1: 2.19058  Sterimol/B2: 6.33751  Sterimol/B3: 6.4239
  Sterimol/B4: 8.56111  Sterimol/L: 15.5283 
 
 Surface and Volume Properties
  Accessible surface: 731.911  Positive charged surface: 550.714  Negative charged surface: 181.197  Volume: 448.875
  Hydrophobic surface: 564.832  Hydrophilic surface: 167.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00931036
CHEMDIV-ZINC04178806